N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide

C20H17N3O3S2 — CID 43983991

About N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide

N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 43983991) has the molecular formula C20H17N3O3S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 43983991
• Molecular Formula: C20H17N3O3S2
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.07
• IUPAC Name: N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide
• SMILES: CCCn1/c(=N/C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2cc(C)ccc21
• InChI: InChI=1S/C20H17N3O3S2/c1-3-8-22-15-6-4-12(2)9-17(15)28-20(22)21-19(24)18-11-13-10-14(23(25)26)5-7-16(13)27-18/h4-7,9-11H,3,8H2,1-2H3/b21-20-
• InChIKey: AOXMMUJAQMFFMA-MRCUWXFGSA-N
• XLogP: 5.29
• TPSA: 77.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	5.29
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-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide (CID 43983991) is N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide is CCCn1/c(=N/C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2cc(C)ccc21.

What is the InChIKey of N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide?

The InChIKey is AOXMMUJAQMFFMA-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H17N3O3S2/c1-3-8-22-15-6-4-12(2)9-17(15)28-20(22)21-19(24)18-11-13-10-14(23(25)26)5-7-16(13)27-18/h4-7,9-11H,3,8H2,1-2H3/b21-20-.

What are the key properties of N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide?

N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 43983991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).