2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide

C27H26ClN3O4S — CID 6258761

About 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide

2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide (PubChem CID 6258761) has the molecular formula C27H26ClN3O4S and a molecular weight of 524.04 g/mol. Its IUPAC name is 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
• PubChem CID: 6258761
• Molecular Formula: C27H26ClN3O4S
• Molecular Weight: 524.04 g/mol
• Exact Mass: 523.13
• IUPAC Name: 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
• SMILES: COc1ccc(N2C(=O)/C(=C/c3ccco3)N=C2SCC(=O)NC(C)CCc2ccccc2)cc1Cl
• InChI: InChI=1S/C27H26ClN3O4S/c1-18(10-11-19-7-4-3-5-8-19)29-25(32)17-36-27-30-23(16-21-9-6-14-35-21)26(33)31(27)20-12-13-24(34-2)22(28)15-20/h3-9,12-16,18H,10-11,17H2,1-2H3,(H,29,32)/b23-16-
• InChIKey: GYZZBBMARSPIRN-KQWNVCNZSA-N
• XLogP: 5.56
• TPSA: 84.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.04
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide?

The IUPAC name of 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide (CID 6258761) is 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide.

What is the SMILES notation for 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide?

The canonical SMILES for 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide is COc1ccc(N2C(=O)/C(=C/c3ccco3)N=C2SCC(=O)NC(C)CCc2ccccc2)cc1Cl.

What is the InChIKey of 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide?

The InChIKey is GYZZBBMARSPIRN-KQWNVCNZSA-N. The full InChI is InChI=1S/C27H26ClN3O4S/c1-18(10-11-19-7-4-3-5-8-19)29-25(32)17-36-27-30-23(16-21-9-6-14-35-21)26(33)31(27)20-12-13-24(34-2)22(28)15-20/h3-9,12-16,18H,10-11,17H2,1-2H3,(H,29,32)/b23-16-.

What are the key properties of 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide?

2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide has a molecular weight of 524.04 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 6258761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).