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

C21H22N5O3S+ — CID 5035364

About 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-pyridin-3-yl-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-pyridin-3-yl-2H-pyrrol-5-one (PubChem CID 5035364) has the molecular formula C21H22N5O3S+ and a molecular weight of 424.51 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-pyridin-3-yl-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-pyridin-3-yl-2H-pyrrol-5-one
• PubChem CID: 5035364
• Molecular Formula: C21H22N5O3S+
• Molecular Weight: 424.51 g/mol
• Exact Mass: 424.14
• IUPAC Name: 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-pyridin-3-yl-2H-pyrrol-5-one
• SMILES: Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2cccnc2)s1
• InChI: InChI=1S/C21H21N5O3S/c1-13-20(30-14(2)24-13)18(27)16-17(15-5-3-6-22-11-15)26(21(29)19(16)28)9-4-8-25-10-7-23-12-25/h3,5-7,10-12,17H,4,8-9H2,1-2H3,(H,27,28)/p+1
• InChIKey: YKVORGDPOCFHCF-UHFFFAOYSA-O
• XLogP: 2.44
• TPSA: 103.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.51
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-pyridin-3-yl-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-pyridin-3-yl-2H-pyrrol-5-one (CID 5035364) is 3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-2-pyridin-3-yl-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-pyridin-3-yl-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-pyridin-3-yl-2H-pyrrol-5-one is Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2cccnc2)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-pyridin-3-yl-2H-pyrrol-5-one?

The InChIKey is YKVORGDPOCFHCF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21N5O3S/c1-13-20(30-14(2)24-13)18(27)16-17(15-5-3-6-22-11-15)26(21(29)19(16)28)9-4-8-25-10-7-23-12-25/h3,5-7,10-12,17H,4,8-9H2,1-2H3,(H,27,28)/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-pyridin-3-yl-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-pyridin-3-yl-2H-pyrrol-5-one has a molecular weight of 424.51 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-pyridin-3-yl-2H-pyrrol-5-one is sourced from PubChem (CID 5035364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).