2-(3-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one

C22H22ClN4O3S+ — CID 3988213

About 2-(3-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one

2-(3-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one (PubChem CID 3988213) has the molecular formula C22H22ClN4O3S+ and a molecular weight of 457.96 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one
• PubChem CID: 3988213
• Molecular Formula: C22H22ClN4O3S+
• Molecular Weight: 457.96 g/mol
• Exact Mass: 457.11
• IUPAC Name: 2-(3-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one
• SMILES: Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2cccc(Cl)c2)s1
• InChI: InChI=1S/C22H21ClN4O3S/c1-13-21(31-14(2)25-13)19(28)17-18(15-5-3-6-16(23)11-15)27(22(30)20(17)29)9-4-8-26-10-7-24-12-26/h3,5-7,10-12,18H,4,8-9H2,1-2H3,(H,28,29)/p+1
• InChIKey: MQMYETWRRUHNHM-UHFFFAOYSA-O
• XLogP: 3.70
• TPSA: 90.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.96
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one?

The IUPAC name of 2-(3-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one (CID 3988213) is 2-(3-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one.

What is the SMILES notation for 2-(3-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one?

The canonical SMILES for 2-(3-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one is Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2cccc(Cl)c2)s1.

What is the InChIKey of 2-(3-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one?

The InChIKey is MQMYETWRRUHNHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21ClN4O3S/c1-13-21(31-14(2)25-13)19(28)17-18(15-5-3-6-16(23)11-15)27(22(30)20(17)29)9-4-8-26-10-7-24-12-26/h3,5-7,10-12,18H,4,8-9H2,1-2H3,(H,28,29)/p+1.

What are the key properties of 2-(3-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one?

2-(3-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one has a molecular weight of 457.96 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2H-pyrrol-5-one is sourced from PubChem (CID 3988213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).