4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide

C25H16ClF3N4OS — CID 59631813

IUPAC4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
SMILESCc1ccc2nc(NC(=O)c3ccc(-c4cc(C(F)(F)F)nn4-c4ccccc4Cl)cc3)sc2c1
InChIInChI=1S/C25H16ClF3N4OS/c1-14-6-11-18-21(12-14)35-24(30-18)31-23(34)16-9-7-15(8-10-16)20-13-22(25(27,28)29)32-33(20)19-5-3-2-4-17(19)26/h2-13H,1H3,(H,30,31,34)
InChIKeyYLRRNZVVOLRPHX-UHFFFAOYSA-N
MW512.94 g/mol
LogP7.38
Rot. Bonds4

About 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide

4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 59631813) has the molecular formula C25H16ClF3N4OS and a molecular weight of 512.94 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID59631813
Molecular FormulaC25H16ClF3N4OS
Molecular Weight512.94 g/mol
Exact Mass512.07
IUPAC Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
SMILESCc1ccc2nc(NC(=O)c3ccc(-c4cc(C(F)(F)F)nn4-c4ccccc4Cl)cc3)sc2c1
InChIInChI=1S/C25H16ClF3N4OS/c1-14-6-11-18-21(12-14)35-24(30-18)31-23(34)16-9-7-15(8-10-16)20-13-22(25(27,28)29)32-33(20)19-5-3-2-4-17(19)26/h2-13H,1H3,(H,30,31,34)
InChIKeyYLRRNZVVOLRPHX-UHFFFAOYSA-N
XLogP7.38
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.94
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (CID 59631813) is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is Cc1ccc2nc(NC(=O)c3ccc(-c4cc(C(F)(F)F)nn4-c4ccccc4Cl)cc3)sc2c1.
What is the InChIKey of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is YLRRNZVVOLRPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF3N4OS/c1-14-6-11-18-21(12-14)35-24(30-18)31-23(34)16-9-7-15(8-10-16)20-13-22(25(27,28)29)32-33(20)19-5-3-2-4-17(19)26/h2-13H,1H3,(H,30,31,34).
What are the key properties of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 512.94 g/mol, XLogP of 7.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 59631813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).