4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-5-methyl-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid

C24H17ClN6O6S2 — CID 130423155

About 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-5-methyl-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid

4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-5-methyl-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid (PubChem CID 130423155) has the molecular formula C24H17ClN6O6S2 and a molecular weight of 585.02 g/mol. Its IUPAC name is 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-5-methyl-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-5-methyl-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
• PubChem CID: 130423155
• Molecular Formula: C24H17ClN6O6S2
• Molecular Weight: 585.02 g/mol
• Exact Mass: 584.03
• IUPAC Name: 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-5-methyl-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
• SMILES: Cc1cn(CC(=O)c2ncco2)c(=O)c(C(=O)O)c1-c1cc(NCc2ccc(Cl)s2)n(C(=O)c2cncs2)n1
• InChI: InChI=1S/C24H17ClN6O6S2/c1-12-9-30(10-15(32)21-27-4-5-37-21)23(34)20(24(35)36)19(12)14-6-18(28-7-13-2-3-17(25)39-13)31(29-14)22(33)16-8-26-11-38-16/h2-6,8-9,11,28H,7,10H2,1H3,(H,35,36)
• InChIKey: KULSVCBMQXSEDZ-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 162.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.02
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-5-methyl-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid?

The IUPAC name of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-5-methyl-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid (CID 130423155) is 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-5-methyl-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid.

What is the SMILES notation for 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-5-methyl-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid?

The canonical SMILES for 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-5-methyl-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid is Cc1cn(CC(=O)c2ncco2)c(=O)c(C(=O)O)c1-c1cc(NCc2ccc(Cl)s2)n(C(=O)c2cncs2)n1.

What is the InChIKey of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-5-methyl-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid?

The InChIKey is KULSVCBMQXSEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN6O6S2/c1-12-9-30(10-15(32)21-27-4-5-37-21)23(34)20(24(35)36)19(12)14-6-18(28-7-13-2-3-17(25)39-13)31(29-14)22(33)16-8-26-11-38-16/h2-6,8-9,11,28H,7,10H2,1H3,(H,35,36).

What are the key properties of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-5-methyl-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid?

4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-5-methyl-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid has a molecular weight of 585.02 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-5-methyl-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 130423155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).