4-[ethyl(phenyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide

C28H23N5O6S3 — CID 44946121

About 4-[ethyl(phenyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide

4-[ethyl(phenyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (PubChem CID 44946121) has the molecular formula C28H23N5O6S3 and a molecular weight of 621.72 g/mol. Its IUPAC name is 4-[ethyl(phenyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[ethyl(phenyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
• PubChem CID: 44946121
• Molecular Formula: C28H23N5O6S3
• Molecular Weight: 621.72 g/mol
• Exact Mass: 621.08
• IUPAC Name: 4-[ethyl(phenyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
• SMILES: CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])s2)c2nc3ccc(OC)cc3s2)cc1
• InChI: InChI=1S/C28H23N5O6S3/c1-3-31(20-7-5-4-6-8-20)42(37,38)23-13-9-19(10-14-23)27(34)32(29-18-22-12-16-26(40-22)33(35)36)28-30-24-15-11-21(39-2)17-25(24)41-28/h4-18H,3H2,1-2H3/b29-18+
• InChIKey: UTJHUVUSMHWBEF-RDRPBHBLSA-N
• XLogP: 6.17
• TPSA: 135.31 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.72
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 4-[ethyl(phenyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?

The IUPAC name of 4-[ethyl(phenyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (CID 44946121) is 4-[ethyl(phenyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.

What is the SMILES notation for 4-[ethyl(phenyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?

The canonical SMILES for 4-[ethyl(phenyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])s2)c2nc3ccc(OC)cc3s2)cc1.

What is the InChIKey of 4-[ethyl(phenyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?

The InChIKey is UTJHUVUSMHWBEF-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H23N5O6S3/c1-3-31(20-7-5-4-6-8-20)42(37,38)23-13-9-19(10-14-23)27(34)32(29-18-22-12-16-26(40-22)33(35)36)28-30-24-15-11-21(39-2)17-25(24)41-28/h4-18H,3H2,1-2H3/b29-18+.

What are the key properties of 4-[ethyl(phenyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?

4-[ethyl(phenyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide has a molecular weight of 621.72 g/mol, XLogP of 6.17, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[ethyl(phenyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 44946121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).