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

C21H15ClN4O4S — CID 43986531

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

5-chloro-2-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43986531) has the molecular formula C21H15ClN4O4S and a molecular weight of 454.90 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 5-chloro-2-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43986531
• Molecular Formula: C21H15ClN4O4S
• Molecular Weight: 454.90 g/mol
• Exact Mass: 454.05
• IUPAC Name: 5-chloro-2-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: COc1ccc(Cl)cc1C(=O)N(Cc1ccccn1)c1nc2ccc([N+](=O)[O-])cc2s1
• InChI: InChI=1S/C21H15ClN4O4S/c1-30-18-8-5-13(22)10-16(18)20(27)25(12-14-4-2-3-9-23-14)21-24-17-7-6-15(26(28)29)11-19(17)31-21/h2-11H,12H2,1H3
• InChIKey: FBUMRKIGTHLNDG-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 98.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.90
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 5-chloro-2-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 43986531) is 5-chloro-2-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

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

The canonical SMILES for 5-chloro-2-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is COc1ccc(Cl)cc1C(=O)N(Cc1ccccn1)c1nc2ccc([N+](=O)[O-])cc2s1.

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

The InChIKey is FBUMRKIGTHLNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O4S/c1-30-18-8-5-13(22)10-16(18)20(27)25(12-14-4-2-3-9-23-14)21-24-17-7-6-15(26(28)29)11-19(17)31-21/h2-11H,12H2,1H3.

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

5-chloro-2-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 454.90 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43986531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).