N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide

C20H17N3O3S2 — CID 4140373

About N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide

N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 4140373) has the molecular formula C20H17N3O3S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 4140373
• Molecular Formula: C20H17N3O3S2
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.07
• IUPAC Name: N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide
• SMILES: CCn1/c(=N/C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2c(C)ccc(C)c21
• InChI: InChI=1S/C20H17N3O3S2/c1-4-22-17-11(2)5-6-12(3)18(17)28-20(22)21-19(24)16-10-13-9-14(23(25)26)7-8-15(13)27-16/h5-10H,4H2,1-3H3/b21-20-
• InChIKey: GQVOWKADHVCKBJ-MRCUWXFGSA-N
• XLogP: 5.20
• TPSA: 77.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	5.20
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-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide (CID 4140373) is N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide is CCn1/c(=N/C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2c(C)ccc(C)c21.

What is the InChIKey of N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide?

The InChIKey is GQVOWKADHVCKBJ-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H17N3O3S2/c1-4-22-17-11(2)5-6-12(3)18(17)28-20(22)21-19(24)16-10-13-9-14(23(25)26)7-8-15(13)27-16/h5-10H,4H2,1-3H3/b21-20-.

What are the key properties of N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide?

N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4140373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).