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Home> Hot Product Listed M   > methyl 4-{[({5-[(4-chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]amino}benzoate
84-80-0 structure

methyl 4-{[({5-[(4-chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]amino}benzoate

Iupac Name:2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione
CAS No.:84-80-0
Molecular Weight:450.707
Molecular Formula:C15H11N5O3S2 (isomer)
Names and Identifiers
Synonyms

AC1LUS4W AC1Q43FQ AKOS001043573 methyl 4-[[2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate methyl 4-{2-[(5-{[(4-chlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}benzoate MOLPORT-000-441-443 ST50060251 STK001438 STOCK3S-31584 Z25522808 ZINC1804758

Inchi
InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
InChkey
MBWXNTAXLNYFJB-NKFFZRIASA-N
Canonical Smiles
CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C
Isomers Smiles
CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C
Properties
Melting Point
-20℃
Vapour
5.37E-12mmHg at 25°C
Refractive Index
1.527
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
26-37/39
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

H413 May cause long lasting harmful effects to aquatic life

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

none

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:450.707g/mol
  • Molecular Formula:C15H11N5O3S2
  • Compound Is Canonicalized:True
  • Exact Mass:450.35
  • Monoisotopic Mass:450.35
  • Complexity:696
  • Rotatable Bond Count:14
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:34.1A^2
  • Heavy Atom Count:33
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAAAAAADQSAmAAyAIAAAACI AqBSAAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcJiMCOgAAAAAAQAAAAAAAAACAAAAAAAAAA AA==
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