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

IUPAC4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-hydroxy-6-oxo-1-(1,2-thiazol-3-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)n2nc(-c3ccc(=O)n(Cc4ccsn4)c3O)cc2NCc2ccc(Cl)s2)cc1
InChIInChI=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)
InChIKeyJTOZDIJVADYLJQ-UHFFFAOYSA-N
MW568.04 g/mol
LogP4.64
Rot. Bonds8

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 Name4-[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 CID137002546
Molecular FormulaC25H18ClN5O5S2
Molecular Weight568.04 g/mol
Exact Mass567.04
IUPAC Name4-[5-[(5-chlorothiophen-2-yl)methylamino]-3-[2-hydroxy-6-oxo-1-(1,2-thiazol-3-ylmethyl)-3-pyridinyl]pyrazole-1-carbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)n2nc(-c3ccc(=O)n(Cc4ccsn4)c3O)cc2NCc2ccc(Cl)s2)cc1
InChIInChI=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)
InChIKeyJTOZDIJVADYLJQ-UHFFFAOYSA-N
XLogP4.64
TPSA139.34 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.04
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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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).