2-({3-cyano-3-[(2E)-2,3-dihydro-1,3-benzothiazol-2-ylidene]-2-oxopropyl}sulfanyl)acetic acid

• ChemBase ID: 249902
• Molecular Formular: C13H10N2O3S2
• Molecular Mass: 306.3601
• Monoisotopic Mass: 306.01328419
• SMILES: c\1(=C(\C#N)/C(=O)CSCC(=O)O)/[nH]c2c(s1)cccc2
• Canonical SMILES: N#C/C(=c/1\sc2c([nH]1)cccc2)/C(=O)CSCC(=O)O
• InChI: InChI=1S/C13H10N2O3S2/c14-5-8(10(16)6-19-7-12(17)18)13-15-9-3-1-2-4-11(9)20-13/h1-4,15H,6-7H2,(H,17,18)/b13-8+
• InChIKey: KKQUGDIPMDKXQX-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-cyano-3-[(2E)-2,3-dihydro-1,3-benzothiazol-2-ylidene]-2-oxopropyl}sulfanyl)acetic acid
• IUPAC Traditional name: ({3-[(2E)-3H-1,3-benzothiazol-2-ylidene]-3-cyano-2-oxopropyl}sulfanyl)acetic acid
• Synonyms: {[(3E)-3-(1,3-benzothiazol-2(3H)-ylidene)-3-cyano-2-oxopropyl]thio}acetic acid

Database IDs

• MDL Number: MFCD02724560
• PubChem SID: 164305812
• PubChem CID: 6023568

CALCULATED PROPERTIES

• Acid pKa: 2.392911
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0863569
• LogD (pH = 7.4): -1.6335434
• Log P: 1.8817877
• Molar Refractivity: 90.5004 cm^3
• Polarizability: 29.983847 Å^3
• Polar Surface Area: 90.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%