(5E)-3-(3-chloro-4-methoxyphenyl)-2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one

C23H20ClN3O3S2 — CID 24621852

About (5E)-3-(3-chloro-4-methoxyphenyl)-2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one

(5E)-3-(3-chloro-4-methoxyphenyl)-2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one (PubChem CID 24621852) has the molecular formula C23H20ClN3O3S2 and a molecular weight of 486.02 g/mol. Its IUPAC name is (5E)-3-(3-chloro-4-methoxyphenyl)-2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one.

Molecular Properties

• Compound Name: (5E)-3-(3-chloro-4-methoxyphenyl)-2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
• PubChem CID: 24621852
• Molecular Formula: C23H20ClN3O3S2
• Molecular Weight: 486.02 g/mol
• Exact Mass: 485.06
• IUPAC Name: (5E)-3-(3-chloro-4-methoxyphenyl)-2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
• SMILES: COc1ccc(N2C(=O)/C(=C\c3cccs3)N=C2SCC(=O)c2cc(C)[nH]c2C)cc1Cl
• InChI: InChI=1S/C23H20ClN3O3S2/c1-13-9-17(14(2)25-13)20(28)12-32-23-26-19(11-16-5-4-8-31-16)22(29)27(23)15-6-7-21(30-3)18(24)10-15/h4-11,25H,12H2,1-3H3/b19-11+
• InChIKey: MILQYJMMZQMPPB-YBFXNURJSA-N
• XLogP: 5.71
• TPSA: 74.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.02
LogP ≤ 5	5.71
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 (5E)-3-(3-chloro-4-methoxyphenyl)-2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?

The IUPAC name of (5E)-3-(3-chloro-4-methoxyphenyl)-2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one (CID 24621852) is (5E)-3-(3-chloro-4-methoxyphenyl)-2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one.

What is the SMILES notation for (5E)-3-(3-chloro-4-methoxyphenyl)-2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?

The canonical SMILES for (5E)-3-(3-chloro-4-methoxyphenyl)-2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one is COc1ccc(N2C(=O)/C(=C\c3cccs3)N=C2SCC(=O)c2cc(C)[nH]c2C)cc1Cl.

What is the InChIKey of (5E)-3-(3-chloro-4-methoxyphenyl)-2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?

The InChIKey is MILQYJMMZQMPPB-YBFXNURJSA-N. The full InChI is InChI=1S/C23H20ClN3O3S2/c1-13-9-17(14(2)25-13)20(28)12-32-23-26-19(11-16-5-4-8-31-16)22(29)27(23)15-6-7-21(30-3)18(24)10-15/h4-11,25H,12H2,1-3H3/b19-11+.

What are the key properties of (5E)-3-(3-chloro-4-methoxyphenyl)-2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?

(5E)-3-(3-chloro-4-methoxyphenyl)-2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one has a molecular weight of 486.02 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-chloro-4-methoxyphenyl)-2-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one is sourced from PubChem (CID 24621852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).