N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophene-2-carboxamide

C24H24N4O4S2 — CID 25319690

About N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophene-2-carboxamide

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 25319690) has the molecular formula C24H24N4O4S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 25319690
• Molecular Formula: C24H24N4O4S2
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.12
• IUPAC Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophene-2-carboxamide
• SMILES: Cc1cc(C)c2sc(N(CCN3CCOCC3)C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)nc2c1
• InChI: InChI=1S/C24H24N4O4S2/c1-15-11-16(2)22-19(12-15)25-24(34-22)27(6-5-26-7-9-32-10-8-26)23(29)21-14-17-13-18(28(30)31)3-4-20(17)33-21/h3-4,11-14H,5-10H2,1-2H3
• InChIKey: FZWXQHSPRHIWGO-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 88.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophene-2-carboxamide (CID 25319690) is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophene-2-carboxamide is Cc1cc(C)c2sc(N(CCN3CCOCC3)C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)nc2c1.

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

The InChIKey is FZWXQHSPRHIWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S2/c1-15-11-16(2)22-19(12-15)25-24(34-22)27(6-5-26-7-9-32-10-8-26)23(29)21-14-17-13-18(28(30)31)3-4-20(17)33-21/h3-4,11-14H,5-10H2,1-2H3.

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

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 25319690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).