4-[bis(prop-2-enyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide

C24H27N3O5S3 — CID 43985122

About 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide

4-[bis(prop-2-enyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43985122) has the molecular formula C24H27N3O5S3 and a molecular weight of 533.70 g/mol. Its IUPAC name is 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 43985122
• Molecular Formula: C24H27N3O5S3
• Molecular Weight: 533.70 g/mol
• Exact Mass: 533.11
• IUPAC Name: 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2CCC)cc1
• InChI: InChI=1S/C24H27N3O5S3/c1-5-14-26(15-6-2)35(31,32)19-10-8-18(9-11-19)23(28)25-24-27(16-7-3)21-13-12-20(34(4,29)30)17-22(21)33-24/h5-6,8-13,17H,1-2,7,14-16H2,3-4H3/b25-24-
• InChIKey: HTZSEUXDNHLZLT-IZHYLOQSSA-N
• XLogP: 3.62
• TPSA: 105.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.70
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43985122) is 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2CCC)cc1.

What is the InChIKey of 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is HTZSEUXDNHLZLT-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H27N3O5S3/c1-5-14-26(15-6-2)35(31,32)19-10-8-18(9-11-19)23(28)25-24-27(16-7-3)21-13-12-20(34(4,29)30)17-22(21)33-24/h5-6,8-13,17H,1-2,7,14-16H2,3-4H3/b25-24-.

What are the key properties of 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?

4-[bis(prop-2-enyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 533.70 g/mol, XLogP of 3.62, 10 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-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43985122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).