4-[bis(prop-2-enyl)sulfamoyl]-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)benzamide

C21H20BrN3O3S2 — CID 42388148

About 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)benzamide

4-[bis(prop-2-enyl)sulfamoyl]-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 42388148) has the molecular formula C21H20BrN3O3S2 and a molecular weight of 506.45 g/mol. Its IUPAC name is 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 42388148
• Molecular Formula: C21H20BrN3O3S2
• Molecular Weight: 506.45 g/mol
• Exact Mass: 505.01
• IUPAC Name: 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(Br)c3n2C)cc1
• InChI: InChI=1S/C21H20BrN3O3S2/c1-4-13-25(14-5-2)30(27,28)16-11-9-15(10-12-16)20(26)23-21-24(3)19-17(22)7-6-8-18(19)29-21/h4-12H,1-2,13-14H2,3H3/b23-21-
• InChIKey: SDGIDFXYYJDGIG-LNVKXUELSA-N
• XLogP: 4.11
• TPSA: 71.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.45
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)benzamide (CID 42388148) is 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(Br)c3n2C)cc1.

What is the InChIKey of 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is SDGIDFXYYJDGIG-LNVKXUELSA-N. The full InChI is InChI=1S/C21H20BrN3O3S2/c1-4-13-25(14-5-2)30(27,28)16-11-9-15(10-12-16)20(26)23-21-24(3)19-17(22)7-6-8-18(19)29-21/h4-12H,1-2,13-14H2,3H3/b23-21-.

What are the key properties of 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)benzamide?

4-[bis(prop-2-enyl)sulfamoyl]-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 506.45 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(prop-2-enyl)sulfamoyl]-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 42388148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).