N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide

C24H23Cl2N3O3S2 — CID 43946233

About N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide

N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 43946233) has the molecular formula C24H23Cl2N3O3S2 and a molecular weight of 536.51 g/mol. Its IUPAC name is N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

• Compound Name: N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
• PubChem CID: 43946233
• Molecular Formula: C24H23Cl2N3O3S2
• Molecular Weight: 536.51 g/mol
• Exact Mass: 535.06
• IUPAC Name: N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
• SMILES: C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2)sc2cc(Cl)cc(Cl)c21
• InChI: InChI=1S/C24H23Cl2N3O3S2/c1-4-9-29-22-20(26)11-18(25)12-21(22)33-24(29)27-23(30)17-5-7-19(8-6-17)34(31,32)28-13-15(2)10-16(3)14-28/h1,5-8,11-12,15-16H,9-10,13-14H2,2-3H3/b27-24-
• InChIKey: MDDJSILEPLWHFW-PNHLSOANSA-N
• XLogP: 5.05
• TPSA: 71.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.51
LogP ≤ 5	5.05
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-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?

The IUPAC name of N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide (CID 43946233) is N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide.

What is the SMILES notation for N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?

The canonical SMILES for N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)CC(C)C3)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-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?

The InChIKey is MDDJSILEPLWHFW-PNHLSOANSA-N. The full InChI is InChI=1S/C24H23Cl2N3O3S2/c1-4-9-29-22-20(26)11-18(25)12-21(22)33-24(29)27-23(30)17-5-7-19(8-6-17)34(31,32)28-13-15(2)10-16(3)14-28/h1,5-8,11-12,15-16H,9-10,13-14H2,2-3H3/b27-24-.

What are the key properties of N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide?

N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 536.51 g/mol, XLogP of 5.05, 4 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-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 43946233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).