2-{[(5Z)-3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile

• ChemBase ID: 221488
• Molecular Formular: C20H17N5O3S2
• Molecular Mass: 439.51068
• Monoisotopic Mass: 439.07728143
• SMILES: N1(C(=S)S/C(=C\c2nc(c(N3C[C@H]4c5n(c(=O)ccc5)C[C@@H](C3)C4)o2)C#N)/C1=O)C
• Canonical SMILES: N#Cc1nc(oc1N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)/C=C/1\SC(=S)N(C1=O)C
• InChI: InChI=1S/C20H17N5O3S2/c1-23-18(27)15(30-20(23)29)6-16-22-13(7-21)19(28-16)24-8-11-5-12(10-24)14-3-2-4-17(26)25(14)9-11/h2-4,6,11-12H,5,8-10H2,1H3/b15-6-
• InChIKey: JHECOZZKOZVQAE-UUASQNMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5Z)-3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile
• IUPAC Traditional name: 2-{[(5Z)-3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-1,3-oxazole-4-carbonitrile

Database IDs

• PubChem SID: 164277398
• PubChem CID: 42648823

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4830579
• LogD (pH = 7.4): 1.483058
• Log P: 1.483058
• Molar Refractivity: 120.4865 cm^3
• Polarizability: 44.199516 Å^3
• Polar Surface Area: 93.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds