propan-2-yl 2-chloro-5-{[(propan-2-yloxy)methanethioyl]amino}benzoate

• ChemBase ID: 6284
• Molecular Formular: C14H18ClNO3S
• Molecular Mass: 315.81562
• Monoisotopic Mass: 315.06959212
• SMILES: C(=S)(Nc1cc(c(Cl)cc1)C(=O)OC(C)C)OC(C)C
• Canonical SMILES: CC(OC(=S)Nc1ccc(c(c1)C(=O)OC(C)C)Cl)C
• InChI: InChI=1S/C14H18ClNO3S/c1-8(2)18-13(17)11-7-10(5-6-12(11)15)16-14(20)19-9(3)4/h5-9H,1-4H3,(H,16,20)
• InChIKey: AXTNFJKQZPETJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-chloro-5-{[(propan-2-yloxy)methanethioyl]amino}benzoate
• IUPAC Traditional name: isopropyl 2-chloro-5-[(isopropoxymethanethioyl)amino]benzoate
• Synonyms: 1-METHYL ETHYL 2-CHLORO-5-[[[(1-METHYLETHOXY)THIOOXO]METHYL]AMINO]-BENZOATE

Database IDs

• PubChem SID: 162103363
• PubChem CID: 3000477

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.652677
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8744016
• LogD (pH = 7.4): 4.874174
• Log P: 4.8744044
• Molar Refractivity: 85.7004 cm^3
• Polarizability: 32.964478 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.11
• LOG S: -5.07
• Solubility (Water): 2.68e-03 g/l

DETAILS

DrugBank - DB08681

Drug information: experimental