(5Z)-3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one

C22H22ClN3O3S2 — CID 2485428

About (5Z)-3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one

(5Z)-3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one (PubChem CID 2485428) has the molecular formula C22H22ClN3O3S2 and a molecular weight of 476.02 g/mol. Its IUPAC name is (5Z)-3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
• PubChem CID: 2485428
• Molecular Formula: C22H22ClN3O3S2
• Molecular Weight: 476.02 g/mol
• Exact Mass: 475.08
• IUPAC Name: (5Z)-3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
• SMILES: COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2SCC(=O)N2CCCCC2)cc1Cl
• InChI: InChI=1S/C22H22ClN3O3S2/c1-29-19-8-7-15(12-17(19)23)26-21(28)18(13-16-6-5-11-30-16)24-22(26)31-14-20(27)25-9-3-2-4-10-25/h5-8,11-13H,2-4,9-10,14H2,1H3/b18-13-
• InChIKey: CGDNKHDRRDSADN-AQTBWJFISA-N
• XLogP: 4.90
• TPSA: 62.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.02
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
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 (5Z)-3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?

The IUPAC name of (5Z)-3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one (CID 2485428) is (5Z)-3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one.

What is the SMILES notation for (5Z)-3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?

The canonical SMILES for (5Z)-3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one is COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2SCC(=O)N2CCCCC2)cc1Cl.

What is the InChIKey of (5Z)-3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?

The InChIKey is CGDNKHDRRDSADN-AQTBWJFISA-N. The full InChI is InChI=1S/C22H22ClN3O3S2/c1-29-19-8-7-15(12-17(19)23)26-21(28)18(13-16-6-5-11-30-16)24-22(26)31-14-20(27)25-9-3-2-4-10-25/h5-8,11-13H,2-4,9-10,14H2,1H3/b18-13-.

What are the key properties of (5Z)-3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?

(5Z)-3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one has a molecular weight of 476.02 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one is sourced from PubChem (CID 2485428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).