4-[bis(prop-2-enyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide

C28H25BrN4O4S2 — CID 44942345

About 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide

4-[bis(prop-2-enyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide (PubChem CID 44942345) has the molecular formula C28H25BrN4O4S2 and a molecular weight of 625.57 g/mol. Its IUPAC name is 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
• PubChem CID: 44942345
• Molecular Formula: C28H25BrN4O4S2
• Molecular Weight: 625.57 g/mol
• Exact Mass: 624.05
• IUPAC Name: 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
• SMILES: C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc(OC)cc2)c2nc3ccc(Br)cc3s2)cc1
• InChI: InChI=1S/C28H25BrN4O4S2/c1-4-16-32(17-5-2)39(35,36)24-13-8-21(9-14-24)27(34)33(30-19-20-6-11-23(37-3)12-7-20)28-31-25-15-10-22(29)18-26(25)38-28/h4-15,18-19H,1-2,16-17H2,3H3/b30-19+
• InChIKey: YEXGOQYSNKAAFV-NDZAJKAJSA-N
• XLogP: 6.11
• TPSA: 92.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.57
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?

The IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide (CID 44942345) is 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide.

What is the SMILES notation for 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?

The canonical SMILES for 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc(OC)cc2)c2nc3ccc(Br)cc3s2)cc1.

What is the InChIKey of 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?

The InChIKey is YEXGOQYSNKAAFV-NDZAJKAJSA-N. The full InChI is InChI=1S/C28H25BrN4O4S2/c1-4-16-32(17-5-2)39(35,36)24-13-8-21(9-14-24)27(34)33(30-19-20-6-11-23(37-3)12-7-20)28-31-25-15-10-22(29)18-26(25)38-28/h4-15,18-19H,1-2,16-17H2,3H3/b30-19+.

What are the key properties of 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?

4-[bis(prop-2-enyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 625.57 g/mol, XLogP of 6.11, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 44942345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).