(4S)-2-(6-oxo-2,6-dihydro-1,3-benzothiazol-2-ylidene)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 107549
• Molecular Formular: C11H8N2O3S2
• Molecular Mass: 280.32282
• Monoisotopic Mass: 279.99763413
• SMILES: OC(=O)[C@H]1CS/C(=c/2\sc3=CC(=O)C=Cc3n2)/N1
• Canonical SMILES: O=C1C=Cc2c(=C1)s/c(=C/1\SC[C@@H](N1)C(=O)O)/n2
• InChI: InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,13H,4H2,(H,15,16)/t7-/m1/s1
• InChIKey: IWJYWBVPCGUPLO-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-2-(6-oxo-2,6-dihydro-1,3-benzothiazol-2-ylidene)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: (4S)-2-(6-oxo-1,3-benzothiazol-2-ylidene)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: LUCIFERIN

Database IDs

• CAS Number: 2591-17-5
• EC Number: 219-981-3
• PubChem SID: 162093250
• PubChem CID: 5459882

CALCULATED PROPERTIES

• Acid pKa: 3.3024764
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.09943273
• LogD (pH = 7.4): -1.5541283
• Log P: 1.4251498
• Molar Refractivity: 92.1154 cm^3
• Polarizability: 26.782627 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204134

MP Biomedicals Rare Chemical collection