4-(benzenesulfonamido)-N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

C23H17Cl2N3O3S2 — CID 121043715

About 4-(benzenesulfonamido)-N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

4-(benzenesulfonamido)-N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 121043715) has the molecular formula C23H17Cl2N3O3S2 and a molecular weight of 518.45 g/mol. Its IUPAC name is 4-(benzenesulfonamido)-N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-(benzenesulfonamido)-N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 121043715
• Molecular Formula: C23H17Cl2N3O3S2
• Molecular Weight: 518.45 g/mol
• Exact Mass: 517.01
• IUPAC Name: 4-(benzenesulfonamido)-N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C=CCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)sc2c(Cl)ccc(Cl)c21
• InChI: InChI=1S/C23H17Cl2N3O3S2/c1-2-14-28-20-18(24)12-13-19(25)21(20)32-23(28)26-22(29)15-8-10-16(11-9-15)27-33(30,31)17-6-4-3-5-7-17/h2-13,27H,1,14H2/b26-23-
• InChIKey: VTNJXBVJJGJSRZ-RWEWTDSWSA-N
• XLogP: 5.74
• TPSA: 80.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.45
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
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-(benzenesulfonamido)-N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-(benzenesulfonamido)-N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 121043715) is 4-(benzenesulfonamido)-N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-(benzenesulfonamido)-N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-(benzenesulfonamido)-N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)sc2c(Cl)ccc(Cl)c21.

What is the InChIKey of 4-(benzenesulfonamido)-N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is VTNJXBVJJGJSRZ-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H17Cl2N3O3S2/c1-2-14-28-20-18(24)12-13-19(25)21(20)32-23(28)26-22(29)15-8-10-16(11-9-15)27-33(30,31)17-6-4-3-5-7-17/h2-13,27H,1,14H2/b26-23-.

What are the key properties of 4-(benzenesulfonamido)-N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

4-(benzenesulfonamido)-N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 518.45 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzenesulfonamido)-N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 121043715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).