3-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-2-carbonyl)pyrazol-3-yl]-6-fluoro-2-oxo-1-pyridinyl]-2-oxopropanoic acid

C20H13ClFN5O5S2 — CID 145048263

About 3-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-2-carbonyl)pyrazol-3-yl]-6-fluoro-2-oxo-1-pyridinyl]-2-oxopropanoic acid

3-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-2-carbonyl)pyrazol-3-yl]-6-fluoro-2-oxo-1-pyridinyl]-2-oxopropanoic acid (PubChem CID 145048263) has the molecular formula C20H13ClFN5O5S2 and a molecular weight of 521.94 g/mol. Its IUPAC name is 3-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-2-carbonyl)pyrazol-3-yl]-6-fluoro-2-oxo-1-pyridinyl]-2-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-2-carbonyl)pyrazol-3-yl]-6-fluoro-2-oxo-1-pyridinyl]-2-oxopropanoic acid
• PubChem CID: 145048263
• Molecular Formula: C20H13ClFN5O5S2
• Molecular Weight: 521.94 g/mol
• Exact Mass: 521.00
• IUPAC Name: 3-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-2-carbonyl)pyrazol-3-yl]-6-fluoro-2-oxo-1-pyridinyl]-2-oxopropanoic acid
• SMILES: O=C(O)C(=O)Cn1c(F)ccc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3nccs3)n2)c1=O
• InChI: InChI=1S/C20H13ClFN5O5S2/c21-14-3-1-10(34-14)8-24-16-7-12(25-27(16)19(30)17-23-5-6-33-17)11-2-4-15(22)26(18(11)29)9-13(28)20(31)32/h1-7,24H,8-9H2,(H,31,32)
• InChIKey: DADZRCSCLXXLHV-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 136.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.94
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-2-carbonyl)pyrazol-3-yl]-6-fluoro-2-oxo-1-pyridinyl]-2-oxopropanoic acid?

The IUPAC name of 3-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-2-carbonyl)pyrazol-3-yl]-6-fluoro-2-oxo-1-pyridinyl]-2-oxopropanoic acid (CID 145048263) is 3-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-2-carbonyl)pyrazol-3-yl]-6-fluoro-2-oxo-1-pyridinyl]-2-oxopropanoic acid.

What is the SMILES notation for 3-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-2-carbonyl)pyrazol-3-yl]-6-fluoro-2-oxo-1-pyridinyl]-2-oxopropanoic acid?

The canonical SMILES for 3-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-2-carbonyl)pyrazol-3-yl]-6-fluoro-2-oxo-1-pyridinyl]-2-oxopropanoic acid is O=C(O)C(=O)Cn1c(F)ccc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3nccs3)n2)c1=O.

What is the InChIKey of 3-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-2-carbonyl)pyrazol-3-yl]-6-fluoro-2-oxo-1-pyridinyl]-2-oxopropanoic acid?

The InChIKey is DADZRCSCLXXLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN5O5S2/c21-14-3-1-10(34-14)8-24-16-7-12(25-27(16)19(30)17-23-5-6-33-17)11-2-4-15(22)26(18(11)29)9-13(28)20(31)32/h1-7,24H,8-9H2,(H,31,32).

What are the key properties of 3-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-2-carbonyl)pyrazol-3-yl]-6-fluoro-2-oxo-1-pyridinyl]-2-oxopropanoic acid?

3-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-2-carbonyl)pyrazol-3-yl]-6-fluoro-2-oxo-1-pyridinyl]-2-oxopropanoic acid has a molecular weight of 521.94 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-thiazole-2-carbonyl)pyrazol-3-yl]-6-fluoro-2-oxo-1-pyridinyl]-2-oxopropanoic acid is sourced from PubChem (CID 145048263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).