4-(dibutylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide

C27H28FN5O5S3 — CID 44943686

About 4-(dibutylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide

4-(dibutylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (PubChem CID 44943686) has the molecular formula C27H28FN5O5S3 and a molecular weight of 617.75 g/mol. Its IUPAC name is 4-(dibutylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(dibutylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
• PubChem CID: 44943686
• Molecular Formula: C27H28FN5O5S3
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.12
• IUPAC Name: 4-(dibutylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
• SMILES: CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])s2)c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C27H28FN5O5S3/c1-3-5-15-31(16-6-4-2)41(37,38)22-11-7-19(8-12-22)26(34)32(29-18-21-10-14-25(39-21)33(35)36)27-30-23-13-9-20(28)17-24(23)40-27/h7-14,17-18H,3-6,15-16H2,1-2H3/b29-18+
• InChIKey: UJDBJQCVSZCMDI-RDRPBHBLSA-N
• XLogP: 6.68
• TPSA: 126.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(dibutylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?

The IUPAC name of 4-(dibutylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (CID 44943686) is 4-(dibutylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.

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

The canonical SMILES for 4-(dibutylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])s2)c2nc3ccc(F)cc3s2)cc1.

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

The InChIKey is UJDBJQCVSZCMDI-RDRPBHBLSA-N. The full InChI is InChI=1S/C27H28FN5O5S3/c1-3-5-15-31(16-6-4-2)41(37,38)22-11-7-19(8-12-22)26(34)32(29-18-21-10-14-25(39-21)33(35)36)27-30-23-13-9-20(28)17-24(23)40-27/h7-14,17-18H,3-6,15-16H2,1-2H3/b29-18+.

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

4-(dibutylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide has a molecular weight of 617.75 g/mol, XLogP of 6.68, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dibutylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 44943686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).