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

C20H13ClN4O3S — CID 41055926

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

N-(6-chloro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41055926) has the molecular formula C20H13ClN4O3S and a molecular weight of 424.87 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(6-chloro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 41055926
• Molecular Formula: C20H13ClN4O3S
• Molecular Weight: 424.87 g/mol
• Exact Mass: 424.04
• IUPAC Name: N-(6-chloro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
• SMILES: O=C(c1cccc([N+](=O)[O-])c1)N(Cc1ccccn1)c1nc2ccc(Cl)cc2s1
• InChI: InChI=1S/C20H13ClN4O3S/c21-14-7-8-17-18(11-14)29-20(23-17)24(12-15-5-1-2-9-22-15)19(26)13-4-3-6-16(10-13)25(27)28/h1-11H,12H2
• InChIKey: SXUCHOUOUKHDRC-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 89.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.87
LogP ≤ 5	5.10
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 N-(6-chloro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide (CID 41055926) is N-(6-chloro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide.

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

The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide is O=C(c1cccc([N+](=O)[O-])c1)N(Cc1ccccn1)c1nc2ccc(Cl)cc2s1.

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

The InChIKey is SXUCHOUOUKHDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4O3S/c21-14-7-8-17-18(11-14)29-20(23-17)24(12-15-5-1-2-9-22-15)19(26)13-4-3-6-16(10-13)25(27)28/h1-11H,12H2.

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

N-(6-chloro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 424.87 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-1,3-benzothiazol-2-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41055926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).