2-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)benzamide

C20H12ClFN4O3S — CID 16802775

About 2-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)benzamide

2-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 16802775) has the molecular formula C20H12ClFN4O3S and a molecular weight of 442.86 g/mol. Its IUPAC name is 2-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 16802775
• Molecular Formula: C20H12ClFN4O3S
• Molecular Weight: 442.86 g/mol
• Exact Mass: 442.03
• IUPAC Name: 2-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)benzamide
• SMILES: O=C(c1cc([N+](=O)[O-])ccc1Cl)N(Cc1cccnc1)c1nc2ccc(F)cc2s1
• InChI: InChI=1S/C20H12ClFN4O3S/c21-16-5-4-14(26(28)29)9-15(16)19(27)25(11-12-2-1-7-23-10-12)20-24-17-6-3-13(22)8-18(17)30-20/h1-10H,11H2
• InChIKey: TYPOPZBORLMRPM-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 89.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.86
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 2-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)benzamide (CID 16802775) is 2-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 2-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 2-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)benzamide is O=C(c1cc([N+](=O)[O-])ccc1Cl)N(Cc1cccnc1)c1nc2ccc(F)cc2s1.

What is the InChIKey of 2-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is TYPOPZBORLMRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFN4O3S/c21-16-5-4-14(26(28)29)9-15(16)19(27)25(11-12-2-1-7-23-10-12)20-24-17-6-3-13(22)8-18(17)30-20/h1-10H,11H2.

What are the key properties of 2-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)benzamide?

2-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 442.86 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 16802775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).