4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-hydroxy-6-oxo-1-(1,2-thiazol-3-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid

C25H18ClN5O5S2 — CID 137002546

About 4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-hydroxy-6-oxo-1-(1,2-thiazol-3-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid

4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-hydroxy-6-oxo-1-(1,2-thiazol-3-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid (PubChem CID 137002546) has the molecular formula C25H18ClN5O5S2 and a molecular weight of 568.04 g/mol. Its IUPAC name is 4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-hydroxy-6-oxo-1-(1,2-thiazol-3-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-hydroxy-6-oxo-1-(1,2-thiazol-3-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid
• PubChem CID: 137002546
• Molecular Formula: C25H18ClN5O5S2
• Molecular Weight: 568.04 g/mol
• Exact Mass: 567.04
• IUPAC Name: 4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-hydroxy-6-oxo-1-(1,2-thiazol-3-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid
• SMILES: O=C(O)c1ccc(C(=O)n2nc(-c3ccc(=O)n(Cc4ccsn4)c3O)cc2NCc2ccc(Cl)s2)cc1
• InChI: InChI=1S/C25H18ClN5O5S2/c26-20-7-5-17(38-20)12-27-21-11-19(28-31(21)23(33)14-1-3-15(4-2-14)25(35)36)18-6-8-22(32)30(24(18)34)13-16-9-10-37-29-16/h1-11,27,34H,12-13H2,(H,35,36)
• InChIKey: JTOZDIJVADYLJQ-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 139.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.04
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-hydroxy-6-oxo-1-(1,2-thiazol-3-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid?

The IUPAC name of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-hydroxy-6-oxo-1-(1,2-thiazol-3-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid (CID 137002546) is 4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-hydroxy-6-oxo-1-(1,2-thiazol-3-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid.

What is the SMILES notation for 4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-hydroxy-6-oxo-1-(1,2-thiazol-3-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid?

The canonical SMILES for 4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-hydroxy-6-oxo-1-(1,2-thiazol-3-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid is O=C(O)c1ccc(C(=O)n2nc(-c3ccc(=O)n(Cc4ccsn4)c3O)cc2NCc2ccc(Cl)s2)cc1.

What is the InChIKey of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-hydroxy-6-oxo-1-(1,2-thiazol-3-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid?

The InChIKey is JTOZDIJVADYLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN5O5S2/c26-20-7-5-17(38-20)12-27-21-11-19(28-31(21)23(33)14-1-3-15(4-2-14)25(35)36)18-6-8-22(32)30(24(18)34)13-16-9-10-37-29-16/h1-11,27,34H,12-13H2,(H,35,36).

What are the key properties of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-hydroxy-6-oxo-1-(1,2-thiazol-3-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid?

4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-hydroxy-6-oxo-1-(1,2-thiazol-3-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid has a molecular weight of 568.04 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-hydroxy-6-oxo-1-(1,2-thiazol-3-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid is sourced from PubChem (CID 137002546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).