3(2H)-Benzothiazolepropanoic acid, 2-(4-(3-(2-carboxyethyl)-4-oxo-2-thioxo-5-thiazolidinylidene)-2-butenylidene)-6-methyl-
Basic information
- CAS
62883-67-4- Standard SMILES
Cc1ccc2c(c1)S/C(=C/C=C/C=C1\SC(=S)N(CCC(=O)O)C1=O)N2CCC(=O)O- InChIKey
LEKUJPLNTYXVHZ-UMWQXFNESA-N- Molecular formula
- C21H20N2O5S3
- Average molar mass
- 476.6 g/mol
- Monoisotopic mass
- 476.05343526
Names & identifiers
- Preferred name
- 3(2H)-Benzothiazolepropanoic acid, 2-(4-(3-(2-carboxyethyl)-4-oxo-2-thioxo-5-thiazolidinylidene)-2-butenylidene)-6-methyl-
- IUPAC
- 3-[(2E)-2-[(E,4Z)-4-[3-(2-carboxyethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]but-2-enylidene]-6-methyl-1,3-benzothiazol-3-yl]propanoic acid
Names & synonyms
3(2H)-Benzothiazolepropanoic acid, 2-(4-(3-(2-carboxyethyl)-4-oxo-2-thioxo-5-thiazolidinylidene)-2-butenylidene)-6-methyl-62883-67-4RefChem:1065424NK 1901SCHEMBL29896019
Database identifiers
- CAS
62883-67-4- PubChem CID
- 6446574
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 181 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 8
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 854
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Compound notes
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