N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide

C23H23Cl2N3O3S2 — CID 43946130

About N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide

N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide (PubChem CID 43946130) has the molecular formula C23H23Cl2N3O3S2 and a molecular weight of 524.50 g/mol. Its IUPAC name is N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide.

Molecular Properties

• Compound Name: N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide
• PubChem CID: 43946130
• Molecular Formula: C23H23Cl2N3O3S2
• Molecular Weight: 524.50 g/mol
• Exact Mass: 523.06
• IUPAC Name: N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide
• SMILES: C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC)CCC)cc2)sc2cc(Cl)cc(Cl)c21
• InChI: InChI=1S/C23H23Cl2N3O3S2/c1-4-11-27(12-5-2)33(30,31)18-9-7-16(8-10-18)22(29)26-23-28(13-6-3)21-19(25)14-17(24)15-20(21)32-23/h3,7-10,14-15H,4-5,11-13H2,1-2H3/b26-23-
• InChIKey: JPFNJJMEUYKZDN-RWEWTDSWSA-N
• XLogP: 5.19
• TPSA: 71.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
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-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide?

The IUPAC name of N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide (CID 43946130) is N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide.

What is the SMILES notation for N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide?

The canonical SMILES for N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC)CCC)cc2)sc2cc(Cl)cc(Cl)c21.

What is the InChIKey of N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide?

The InChIKey is JPFNJJMEUYKZDN-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H23Cl2N3O3S2/c1-4-11-27(12-5-2)33(30,31)18-9-7-16(8-10-18)22(29)26-23-28(13-6-3)21-19(25)14-17(24)15-20(21)32-23/h3,7-10,14-15H,4-5,11-13H2,1-2H3/b26-23-.

What are the key properties of N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide?

N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide has a molecular weight of 524.50 g/mol, XLogP of 5.19, 8 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-ynyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide is sourced from PubChem (CID 43946130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).