N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

C20H16N4O3S2 — CID 41056321

About N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 41056321) has the molecular formula C20H16N4O3S2 and a molecular weight of 424.51 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• PubChem CID: 41056321
• Molecular Formula: C20H16N4O3S2
• Molecular Weight: 424.51 g/mol
• Exact Mass: 424.07
• IUPAC Name: N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• SMILES: Cc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3ccc([N+](=O)[O-])s3)nc12
• InChI: InChI=1S/C20H16N4O3S2/c1-12-6-7-13(2)18-17(12)22-20(29-18)23(11-14-5-3-4-10-21-14)19(25)15-8-9-16(28-15)24(26)27/h3-10H,11H2,1-2H3
• InChIKey: BJUHXVSNXUCVBH-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 89.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.51
LogP ≤ 5	5.12
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 N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?

The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide (CID 41056321) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide.

What is the SMILES notation for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?

The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide is Cc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3ccc([N+](=O)[O-])s3)nc12.

What is the InChIKey of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?

The InChIKey is BJUHXVSNXUCVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3S2/c1-12-6-7-13(2)18-17(12)22-20(29-18)23(11-14-5-3-4-10-21-14)19(25)15-8-9-16(28-15)24(26)27/h3-10H,11H2,1-2H3.

What are the key properties of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide?

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 424.51 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 41056321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).