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

C22H22N5O5S+ — CID 3968609

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

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 3968609) has the molecular formula C22H22N5O5S+ and a molecular weight of 468.52 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-nitrophenyl)-2H-pyrrol-5-one
• PubChem CID: 3968609
• Molecular Formula: C22H22N5O5S+
• Molecular Weight: 468.52 g/mol
• Exact Mass: 468.13
• IUPAC Name: 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-nitrophenyl)-2H-pyrrol-5-one
• SMILES: Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2ccc([N+](=O)[O-])cc2)s1
• InChI: InChI=1S/C22H21N5O5S/c1-13-21(33-14(2)24-13)19(28)17-18(15-4-6-16(7-5-15)27(31)32)26(22(30)20(17)29)10-3-9-25-11-8-23-12-25/h4-8,11-12,18H,3,9-10H2,1-2H3,(H,28,29)/p+1
• InChIKey: KUXHUTSOBBHBQY-UHFFFAOYSA-O
• XLogP: 2.95
• TPSA: 133.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.52
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-nitrophenyl)-2H-pyrrol-5-one (CID 3968609) is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-nitrophenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-nitrophenyl)-2H-pyrrol-5-one is Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2ccc([N+](=O)[O-])cc2)s1.

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

The InChIKey is KUXHUTSOBBHBQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21N5O5S/c1-13-21(33-14(2)24-13)19(28)17-18(15-4-6-16(7-5-15)27(31)32)26(22(30)20(17)29)10-3-9-25-11-8-23-12-25/h4-8,11-12,18H,3,9-10H2,1-2H3,(H,28,29)/p+1.

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

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 468.52 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-(4-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3968609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).