2-[(5Z)-5-(1H-indol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

• ChemBase ID: 192090
• Molecular Formular: C14H10N2O3S2
• Molecular Mass: 318.3708
• Monoisotopic Mass: 318.01328419
• SMILES: N1(C(=S)S/C(=C\c2c[nH]c3c2cccc3)/C1=O)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=S)S/C(=C\c2c[nH]c3c2cccc3)/C1=O
• InChI: InChI=1S/C14H10N2O3S2/c17-12(18)7-16-13(19)11(21-14(16)20)5-8-6-15-10-4-2-1-3-9(8)10/h1-6,15H,7H2,(H,17,18)/b11-5-
• InChIKey: PFEOKQKYEJFZNV-WZUFQYTHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5Z)-5-(1H-indol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• IUPAC Traditional name: [(5Z)-5-(1H-indol-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

Database IDs

• PubChem SID: 164248000
• PubChem CID: 5340039

CALCULATED PROPERTIES

• Acid pKa: 3.7676816
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.80683494
• LogD (pH = 7.4): -0.73667675
• Log P: 2.5402498
• Molar Refractivity: 86.2797 cm^3
• Polarizability: 33.943478 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds