5-(4-chlorobenzylidene)-3-(3-methylbenzoyl)-2-thioxo-1,3-thiazolidin-4-one
- Iupac Name：(4R,5S,6S)-3-(6,7-dihydro-5H-pyrazolo[1,2-a][1,2,
4]triazol-4-ium-6-ylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-
azabicyclo[3.2.0]hept-2-ene-2-carboxylate
- CAS No.: 120410-24-4
- Molecular Weight：350.39282
- Modify Date.: 2022-03-28 09:42
1. Names and Identifiers
- 1.1 Name
- 5-(4-chlorobenzylidene)-3-(3-methylbenzoyl)-2-thioxo-1,3-thiazolidin-4-one
- 1.2 CAS No.
- 120410-24-4
- 1.3 CID
- 71339
- 1.4 Molecular Formula
- C19H18BrN3O4 (isomer)
- 1.5 Inchi
- InChI=1S/C15H18N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-9-3-17-5-16-6-18(17)4-9/h5-11,20H,3-4H2,1-2H3/t7-,8-,10-,11-/m1/s1
- 1.6 InChkey
- MRMBZHPJVKCOMA-YJFSRANCSA-N
- 1.7 Canonical Smiles
- CC1C2C(C(=O)N2C(=C1SC3CN4C=NC=[N+]4C3)C(=O)[O-])C(C)O
- 1.8 Isomers Smiles
- C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SC3CN4C=NC=[N+]4C3)C(=O)[O-])[C@@H](C)O
2. Properties
- 3.1 Density
- 1.62±0.1 g/cm3(Predicted)
- 3.1 Melting point
- 235-242°C
- 3.1 Refractive index
- 1.651
- 3.1 Precise Quality
- 350.10500
- 3.1 PSA
- 127.67000
- 3.1 logP
- -1.95710
3. Safety and Handling
- 4.1 RIDADR
- NONH for all modes of transport
- 4.1 WGK Germany
- 3
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
5. Computational chemical data
- Molecular Weight: 350.39282g/mol
- Molecular Formula: C19H18BrN3O4
- Compound Is Canonicalized: True
- XLogP3-AA: 1.4
- Exact Mass: 350.10487624
- Monoisotopic Mass: 350.10487624
- Complexity: 609
- Rotatable Bond Count: 3
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 6
- Topological Polar Surface Area: 128
- Heavy Atom Count: 24
- Defined Atom Stereocenter Count: 4
- Undefined Atom Stereocenter Count: 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceBzuABAAAAAAAAAAAAAAABYAWLEAAAAAAAABAAWAAABgAAAHgQICAAADTzlwAaHGAcIEgiqAAXRfAAQAAswgJAVSAGIAEiCHB4gyCAEUAAOpgK4AQOYAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation
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