N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide

C24H19Cl2N3O3S2 — CID 43944396

About N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide

N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide (PubChem CID 43944396) has the molecular formula C24H19Cl2N3O3S2 and a molecular weight of 532.47 g/mol. Its IUPAC name is N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide
• PubChem CID: 43944396
• Molecular Formula: C24H19Cl2N3O3S2
• Molecular Weight: 532.47 g/mol
• Exact Mass: 531.02
• IUPAC Name: N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide
• SMILES: C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2cc(Cl)cc(Cl)c21
• InChI: InChI=1S/C24H19Cl2N3O3S2/c1-3-13-29-22-20(26)14-17(25)15-21(22)33-24(29)27-23(30)16-9-11-19(12-10-16)34(31,32)28(2)18-7-5-4-6-8-18/h3-12,14-15H,1,13H2,2H3/b27-24-
• InChIKey: LYODPKFZWZLKGU-PNHLSOANSA-N
• XLogP: 5.76
• TPSA: 71.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.47
LogP ≤ 5	5.76
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 N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide?

The IUPAC name of N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide (CID 43944396) is N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide.

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

The canonical SMILES for N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide is C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2cc(Cl)cc(Cl)c21.

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

The InChIKey is LYODPKFZWZLKGU-PNHLSOANSA-N. The full InChI is InChI=1S/C24H19Cl2N3O3S2/c1-3-13-29-22-20(26)14-17(25)15-21(22)33-24(29)27-23(30)16-9-11-19(12-10-16)34(31,32)28(2)18-7-5-4-6-8-18/h3-12,14-15H,1,13H2,2H3/b27-24-.

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

N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide has a molecular weight of 532.47 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[methyl(phenyl)sulfamoyl]benzamide is sourced from PubChem (CID 43944396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).