6-bromo-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-thiazole-4-carbonyl)pyrazol-3-yl]-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridin-2-one

C22H14BrClN6O3S3 — CID 118959573

About 6-bromo-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-thiazole-4-carbonyl)pyrazol-3-yl]-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridin-2-one

6-bromo-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-thiazole-4-carbonyl)pyrazol-3-yl]-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridin-2-one (PubChem CID 118959573) has the molecular formula C22H14BrClN6O3S3 and a molecular weight of 621.95 g/mol. Its IUPAC name is 6-bromo-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-thiazole-4-carbonyl)pyrazol-3-yl]-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridin-2-one.

Molecular Properties

• Compound Name: 6-bromo-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-thiazole-4-carbonyl)pyrazol-3-yl]-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridin-2-one
• PubChem CID: 118959573
• Molecular Formula: C22H14BrClN6O3S3
• Molecular Weight: 621.95 g/mol
• Exact Mass: 619.92
• IUPAC Name: 6-bromo-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-thiazole-4-carbonyl)pyrazol-3-yl]-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridin-2-one
• SMILES: O=C(Cn1c(Br)ccc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3cnsc3)n2)c1=O)c1ccsn1
• InChI: InChI=1S/C22H14BrClN6O3S3/c23-18-3-2-14(22(33)29(18)10-17(31)15-5-6-34-28-15)16-7-20(25-9-13-1-4-19(24)36-13)30(27-16)21(32)12-8-26-35-11-12/h1-8,11,25H,9-10H2
• InChIKey: JKEBKFOEQSPZDQ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 111.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	621.95
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-thiazole-4-carbonyl)pyrazol-3-yl]-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridin-2-one?

The IUPAC name of 6-bromo-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-thiazole-4-carbonyl)pyrazol-3-yl]-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridin-2-one (CID 118959573) is 6-bromo-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-thiazole-4-carbonyl)pyrazol-3-yl]-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridin-2-one.

What is the SMILES notation for 6-bromo-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-thiazole-4-carbonyl)pyrazol-3-yl]-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridin-2-one?

The canonical SMILES for 6-bromo-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-thiazole-4-carbonyl)pyrazol-3-yl]-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridin-2-one is O=C(Cn1c(Br)ccc(-c2cc(NCc3ccc(Cl)s3)n(C(=O)c3cnsc3)n2)c1=O)c1ccsn1.

What is the InChIKey of 6-bromo-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-thiazole-4-carbonyl)pyrazol-3-yl]-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridin-2-one?

The InChIKey is JKEBKFOEQSPZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrClN6O3S3/c23-18-3-2-14(22(33)29(18)10-17(31)15-5-6-34-28-15)16-7-20(25-9-13-1-4-19(24)36-13)30(27-16)21(32)12-8-26-35-11-12/h1-8,11,25H,9-10H2.

What are the key properties of 6-bromo-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-thiazole-4-carbonyl)pyrazol-3-yl]-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridin-2-one?

6-bromo-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-thiazole-4-carbonyl)pyrazol-3-yl]-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridin-2-one has a molecular weight of 621.95 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,2-thiazole-4-carbonyl)pyrazol-3-yl]-1-[2-oxo-2-(1,2-thiazol-3-yl)ethyl]pyridin-2-one is sourced from PubChem (CID 118959573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).