4-[bis(2-cyanoethyl)sulfamoyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide

C30H28N6O4S2 — CID 44944119

About 4-[bis(2-cyanoethyl)sulfamoyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide

4-[bis(2-cyanoethyl)sulfamoyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 44944119) has the molecular formula C30H28N6O4S2 and a molecular weight of 600.73 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 44944119
• Molecular Formula: C30H28N6O4S2
• Molecular Weight: 600.73 g/mol
• Exact Mass: 600.16
• IUPAC Name: 4-[bis(2-cyanoethyl)sulfamoyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCOc1ccc(/C=N/N(C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)c2nc3ccc(C)cc3s2)cc1
• InChI: InChI=1S/C30H28N6O4S2/c1-3-40-25-11-7-23(8-12-25)21-33-36(30-34-27-15-6-22(2)20-28(27)41-30)29(37)24-9-13-26(14-10-24)42(38,39)35(18-4-16-31)19-5-17-32/h6-15,20-21H,3-5,18-19H2,1-2H3/b33-21+
• InChIKey: XHFMQILKFYGACU-QNKGDIEWSA-N
• XLogP: 5.50
• TPSA: 139.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.73
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (CID 44944119) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 4-[bis(2-cyanoethyl)sulfamoyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is CCOc1ccc(/C=N/N(C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)c2nc3ccc(C)cc3s2)cc1.

What is the InChIKey of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is XHFMQILKFYGACU-QNKGDIEWSA-N. The full InChI is InChI=1S/C30H28N6O4S2/c1-3-40-25-11-7-23(8-12-25)21-33-36(30-34-27-15-6-22(2)20-28(27)41-30)29(37)24-9-13-26(14-10-24)42(38,39)35(18-4-16-31)19-5-17-32/h6-15,20-21H,3-5,18-19H2,1-2H3/b33-21+.

What are the key properties of 4-[bis(2-cyanoethyl)sulfamoyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?

4-[bis(2-cyanoethyl)sulfamoyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 600.73 g/mol, XLogP of 5.50, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-cyanoethyl)sulfamoyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 44944119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).