6-[[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C32H29N3O4S2 — CID 19713170

About 6-[[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 19713170) has the molecular formula C32H29N3O4S2 and a molecular weight of 583.74 g/mol. Its IUPAC name is 6-[[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 19713170
• Molecular Formula: C32H29N3O4S2
• Molecular Weight: 583.74 g/mol
• Exact Mass: 583.16
• IUPAC Name: 6-[[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
• SMILES: Cc1sc(NC(=O)C(Sc2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)c2ccccc2)nc1-c1ccccc1
• InChI: InChI=1S/C32H29N3O4S2/c1-20-27(21-10-4-2-5-11-21)34-32(40-20)35-30(37)28(22-12-6-3-7-13-22)41-24-18-16-23(17-19-24)33-29(36)25-14-8-9-15-26(25)31(38)39/h2-13,16-19,25-26,28H,14-15H2,1H3,(H,33,36)(H,38,39)(H,34,35,37)
• InChIKey: JCNXBXWJDHPYAN-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.74
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 6-[[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 19713170) is 6-[[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 6-[[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 6-[[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1sc(NC(=O)C(Sc2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)c2ccccc2)nc1-c1ccccc1.

What is the InChIKey of 6-[[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is JCNXBXWJDHPYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O4S2/c1-20-27(21-10-4-2-5-11-21)34-32(40-20)35-30(37)28(22-12-6-3-7-13-22)41-24-18-16-23(17-19-24)33-29(36)25-14-8-9-15-26(25)31(38)39/h2-13,16-19,25-26,28H,14-15H2,1H3,(H,33,36)(H,38,39)(H,34,35,37).

What are the key properties of 6-[[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?

6-[[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 583.74 g/mol, XLogP of 7.20, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 19713170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).