2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide

C23H24ClN3O6S2 — CID 2479477

About 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide

2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide (PubChem CID 2479477) has the molecular formula C23H24ClN3O6S2 and a molecular weight of 538.05 g/mol. Its IUPAC name is 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide.

Molecular Properties

• Compound Name: 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
• PubChem CID: 2479477
• Molecular Formula: C23H24ClN3O6S2
• Molecular Weight: 538.05 g/mol
• Exact Mass: 537.08
• IUPAC Name: 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
• SMILES: CCN(C(=O)CSC1=N/C(=C\c2ccco2)C(=O)N1c1ccc(OC)c(Cl)c1)[C@@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C23H24ClN3O6S2/c1-3-26(16-8-10-35(30,31)14-16)21(28)13-34-23-25-19(12-17-5-4-9-33-17)22(29)27(23)15-6-7-20(32-2)18(24)11-15/h4-7,9,11-12,16H,3,8,10,13-14H2,1-2H3/b19-12-/t16-/m1/s1
• InChIKey: QLROSTCHJKQOIE-BKAYVGFPSA-N
• XLogP: 3.45
• TPSA: 109.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.05
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?

The IUPAC name of 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide (CID 2479477) is 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide.

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

The canonical SMILES for 2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide is CCN(C(=O)CSC1=N/C(=C\c2ccco2)C(=O)N1c1ccc(OC)c(Cl)c1)[C@@H]1CCS(=O)(=O)C1.

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

The InChIKey is QLROSTCHJKQOIE-BKAYVGFPSA-N. The full InChI is InChI=1S/C23H24ClN3O6S2/c1-3-26(16-8-10-35(30,31)14-16)21(28)13-34-23-25-19(12-17-5-4-9-33-17)22(29)27(23)15-6-7-20(32-2)18(24)11-15/h4-7,9,11-12,16H,3,8,10,13-14H2,1-2H3/b19-12-/t16-/m1/s1.

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

2-[(4Z)-1-(3-chloro-4-methoxyphenyl)-4-(furan-2-ylmethylidene)-5-oxoimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide has a molecular weight of 538.05 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide is sourced from PubChem (CID 2479477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).