3-[6-chloro-2-oxo-1-(1,2-thiazol-4-ylmethyl)-3-pyridinyl]-5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-oxazole-5-carbonyl)pyrazole-4-carbonitrile

C22H13Cl2N7O3S2 — CID 118959525

About 3-[6-chloro-2-oxo-1-(1,2-thiazol-4-ylmethyl)-3-pyridinyl]-5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-oxazole-5-carbonyl)pyrazole-4-carbonitrile

3-[6-chloro-2-oxo-1-(1,2-thiazol-4-ylmethyl)-3-pyridinyl]-5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-oxazole-5-carbonyl)pyrazole-4-carbonitrile (PubChem CID 118959525) has the molecular formula C22H13Cl2N7O3S2 and a molecular weight of 558.43 g/mol. Its IUPAC name is 3-[6-chloro-2-oxo-1-(1,2-thiazol-4-ylmethyl)-3-pyridinyl]-5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-oxazole-5-carbonyl)pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 3-[6-chloro-2-oxo-1-(1,2-thiazol-4-ylmethyl)-3-pyridinyl]-5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-oxazole-5-carbonyl)pyrazole-4-carbonitrile
• PubChem CID: 118959525
• Molecular Formula: C22H13Cl2N7O3S2
• Molecular Weight: 558.43 g/mol
• Exact Mass: 556.99
• IUPAC Name: 3-[6-chloro-2-oxo-1-(1,2-thiazol-4-ylmethyl)-3-pyridinyl]-5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-oxazole-5-carbonyl)pyrazole-4-carbonitrile
• SMILES: N#Cc1c(-c2ccc(Cl)n(Cc3cnsc3)c2=O)nn(C(=O)c2cnco2)c1NCc1ccc(Cl)s1
• InChI: InChI=1S/C22H13Cl2N7O3S2/c23-17-3-2-14(21(32)30(17)9-12-6-28-35-10-12)19-15(5-25)20(27-7-13-1-4-18(24)36-13)31(29-19)22(33)16-8-26-11-34-16/h1-4,6,8,10-11,27H,7,9H2
• InChIKey: HXYSTFJYRFUHSA-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 131.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.43
LogP ≤ 5	4.75
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 3-[6-chloro-2-oxo-1-(1,2-thiazol-4-ylmethyl)-3-pyridinyl]-5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-oxazole-5-carbonyl)pyrazole-4-carbonitrile?

The IUPAC name of 3-[6-chloro-2-oxo-1-(1,2-thiazol-4-ylmethyl)-3-pyridinyl]-5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-oxazole-5-carbonyl)pyrazole-4-carbonitrile (CID 118959525) is 3-[6-chloro-2-oxo-1-(1,2-thiazol-4-ylmethyl)-3-pyridinyl]-5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-oxazole-5-carbonyl)pyrazole-4-carbonitrile.

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

The canonical SMILES for 3-[6-chloro-2-oxo-1-(1,2-thiazol-4-ylmethyl)-3-pyridinyl]-5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-oxazole-5-carbonyl)pyrazole-4-carbonitrile is N#Cc1c(-c2ccc(Cl)n(Cc3cnsc3)c2=O)nn(C(=O)c2cnco2)c1NCc1ccc(Cl)s1.

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

The InChIKey is HXYSTFJYRFUHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2N7O3S2/c23-17-3-2-14(21(32)30(17)9-12-6-28-35-10-12)19-15(5-25)20(27-7-13-1-4-18(24)36-13)31(29-19)22(33)16-8-26-11-34-16/h1-4,6,8,10-11,27H,7,9H2.

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

3-[6-chloro-2-oxo-1-(1,2-thiazol-4-ylmethyl)-3-pyridinyl]-5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-oxazole-5-carbonyl)pyrazole-4-carbonitrile has a molecular weight of 558.43 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-chloro-2-oxo-1-(1,2-thiazol-4-ylmethyl)-3-pyridinyl]-5-[(5-chlorothiophen-2-yl)methylamino]-1-(1,3-oxazole-5-carbonyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 118959525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).