N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide

C23H16N4O3S2 — CID 41055329

About N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide

N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 41055329) has the molecular formula C23H16N4O3S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
• PubChem CID: 41055329
• Molecular Formula: C23H16N4O3S2
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.07
• IUPAC Name: N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
• SMILES: Cc1cccc2sc(N(Cc3ccccn3)C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)nc12
• InChI: InChI=1S/C23H16N4O3S2/c1-14-5-4-7-19-21(14)25-23(32-19)26(13-16-6-2-3-10-24-16)22(28)20-12-15-11-17(27(29)30)8-9-18(15)31-20/h2-12H,13H2,1H3
• InChIKey: ZUVNVAJZUGZETF-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 89.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	5.97
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-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide?

The IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide (CID 41055329) is N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide is Cc1cccc2sc(N(Cc3ccccn3)C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)nc12.

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

The InChIKey is ZUVNVAJZUGZETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O3S2/c1-14-5-4-7-19-21(14)25-23(32-19)26(13-16-6-2-3-10-24-16)22(28)20-12-15-11-17(27(29)30)8-9-18(15)31-20/h2-12H,13H2,1H3.

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

N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 460.54 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 41055329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).