N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide

C24H17Cl2N3O3S2 — CID 121044109

About N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide

N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 121044109) has the molecular formula C24H17Cl2N3O3S2 and a molecular weight of 530.46 g/mol. Its IUPAC name is N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
• PubChem CID: 121044109
• Molecular Formula: C24H17Cl2N3O3S2
• Molecular Weight: 530.46 g/mol
• Exact Mass: 529.01
• IUPAC Name: N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
• SMILES: C#CCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)sc2c(Cl)ccc(Cl)c21
• InChI: InChI=1S/C24H17Cl2N3O3S2/c1-3-14-29-21-19(25)12-13-20(26)22(21)33-24(29)27-23(30)16-6-8-17(9-7-16)28-34(31,32)18-10-4-15(2)5-11-18/h1,4-13,28H,14H2,2H3/b27-24-
• InChIKey: BNUXFLMNJNXKSN-PNHLSOANSA-N
• XLogP: 5.49
• TPSA: 80.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.46
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide?

The IUPAC name of N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide (CID 121044109) is N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide.

What is the SMILES notation for N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide?

The canonical SMILES for N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide is C#CCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)sc2c(Cl)ccc(Cl)c21.

What is the InChIKey of N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide?

The InChIKey is BNUXFLMNJNXKSN-PNHLSOANSA-N. The full InChI is InChI=1S/C24H17Cl2N3O3S2/c1-3-14-29-21-19(25)12-13-20(26)22(21)33-24(29)27-23(30)16-6-8-17(9-7-16)28-34(31,32)18-10-4-15(2)5-11-18/h1,4-13,28H,14H2,2H3/b27-24-.

What are the key properties of N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide?

N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 530.46 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121044109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).