4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide

C19H11ClF3N5OS2 — CID 68656832

About 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide

4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide (PubChem CID 68656832) has the molecular formula C19H11ClF3N5OS2 and a molecular weight of 481.91 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide.

Molecular Properties

• Compound Name: 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide
• PubChem CID: 68656832
• Molecular Formula: C19H11ClF3N5OS2
• Molecular Weight: 481.91 g/mol
• Exact Mass: 481.00
• IUPAC Name: 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide
• SMILES: O=C(Nc1n[nH]c(=S)s1)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1
• InChI: InChI=1S/C19H11ClF3N5OS2/c20-12-3-1-2-4-13(12)28-14(9-15(27-28)19(21,22)23)10-5-7-11(8-6-10)16(29)24-17-25-26-18(30)31-17/h1-9H,(H,26,30)(H,24,25,29)
• InChIKey: RZWSGXGHDZGVIR-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.91
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide?

The IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide (CID 68656832) is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide.

What is the SMILES notation for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide?

The canonical SMILES for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide is O=C(Nc1n[nH]c(=S)s1)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1.

What is the InChIKey of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide?

The InChIKey is RZWSGXGHDZGVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N5OS2/c20-12-3-1-2-4-13(12)28-14(9-15(27-28)19(21,22)23)10-5-7-11(8-6-10)16(29)24-17-25-26-18(30)31-17/h1-9H,(H,26,30)(H,24,25,29).

What are the key properties of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide?

4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide has a molecular weight of 481.91 g/mol, XLogP of 5.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)benzamide is sourced from PubChem (CID 68656832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).