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

C24H17ClN6O6S2 — CID 118959382

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

methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylate (PubChem CID 118959382) has the molecular formula C24H17ClN6O6S2 and a molecular weight of 585.02 g/mol. Its IUPAC name is methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylate
• PubChem CID: 118959382
• Molecular Formula: C24H17ClN6O6S2
• Molecular Weight: 585.02 g/mol
• Exact Mass: 584.03
• IUPAC Name: methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylate
• SMILES: COC(=O)c1c(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3cncs3)n2)ccn(CC(=O)c2ncco2)c1=O
• InChI: InChI=1S/C24H17ClN6O6S2/c1-36-24(35)20-14(4-6-30(23(20)34)11-16(32)21-27-5-7-37-21)15-8-19(28-9-13-2-3-18(25)39-13)31(29-15)22(33)17-10-26-12-38-17/h2-8,10,12,28H,9,11H2,1H3
• InChIKey: ODSDAWPROLSFOE-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 151.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.02
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylate (CID 118959382) is methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylate.

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

The canonical SMILES for methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylate is COC(=O)c1c(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3cncs3)n2)ccn(CC(=O)c2ncco2)c1=O.

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

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

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

methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylate has a molecular weight of 585.02 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-5-carbonyl)pyrazol-3-yl]-1-[2-(1,3-oxazol-2-yl)-2-oxoethyl]-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 118959382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).