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

C24H23Cl2N3O3S2 — CID 43946489

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

N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 43946489) 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-(2-ethylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

• Compound Name: N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
• PubChem CID: 43946489
• 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-(2-ethylpiperidin-1-yl)sulfonylbenzamide
• SMILES: C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3CC)cc2)sc2cc(Cl)cc(Cl)c21
• InChI: InChI=1S/C24H23Cl2N3O3S2/c1-3-12-28-22-20(26)14-17(25)15-21(22)33-24(28)27-23(30)16-8-10-19(11-9-16)34(31,32)29-13-6-5-7-18(29)4-2/h1,8-11,14-15,18H,4-7,12-13H2,2H3/b27-24-
• InChIKey: LOZCWXWSDRZUOX-PNHLSOANSA-N
• XLogP: 5.34
• TPSA: 71.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.51
LogP ≤ 5	5.34
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-(2-ethylpiperidin-1-yl)sulfonylbenzamide?

The IUPAC name of N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide (CID 43946489) is N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide.

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

The canonical SMILES for N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3CC)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-(2-ethylpiperidin-1-yl)sulfonylbenzamide?

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

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

N-(4,6-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 536.51 g/mol, XLogP of 5.34, 5 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-(2-ethylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 43946489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).