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

C22H13FN4O3S2 — CID 41055571

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

N-(4-fluoro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 41055571) has the molecular formula C22H13FN4O3S2 and a molecular weight of 464.50 g/mol. Its IUPAC name is N-(4-fluoro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-fluoro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
• PubChem CID: 41055571
• Molecular Formula: C22H13FN4O3S2
• Molecular Weight: 464.50 g/mol
• Exact Mass: 464.04
• IUPAC Name: N-(4-fluoro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
• SMILES: O=C(c1cc2cc([N+](=O)[O-])ccc2s1)N(Cc1ccccn1)c1nc2c(F)cccc2s1
• InChI: InChI=1S/C22H13FN4O3S2/c23-16-5-3-6-18-20(16)25-22(32-18)26(12-14-4-1-2-9-24-14)21(28)19-11-13-10-15(27(29)30)7-8-17(13)31-19/h1-11H,12H2
• InChIKey: LBWYKFDKJSFDGS-UHFFFAOYSA-N
• XLogP: 5.80
• 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	464.50
LogP ≤ 5	5.80
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-fluoro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide?

The IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide (CID 41055571) is N-(4-fluoro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for N-(4-fluoro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide is O=C(c1cc2cc([N+](=O)[O-])ccc2s1)N(Cc1ccccn1)c1nc2c(F)cccc2s1.

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

The InChIKey is LBWYKFDKJSFDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN4O3S2/c23-16-5-3-6-18-20(16)25-22(32-18)26(12-14-4-1-2-9-24-14)21(28)19-11-13-10-15(27(29)30)7-8-17(13)31-19/h1-11H,12H2.

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

N-(4-fluoro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 464.50 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluoro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 41055571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).