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

C25H18ClF3N4OS — CID 157268290

IUPAC4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;molecular hydrogen
SMILESCc1ccc2nc(NC(=O)c3ccc(-c4cc(C(F)(F)F)nn4-c4ccccc4Cl)cc3)sc2c1.[H][H]
InChIInChI=1S/C25H16ClF3N4OS.H2/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);1H
InChIKeyAYGAGGFULOCDCA-UHFFFAOYSA-N
MW514.96 g/mol
LogP7.63
Rot. Bonds4

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

4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;molecular hydrogen (PubChem CID 157268290) has the molecular formula C25H18ClF3N4OS and a molecular weight of 514.96 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 hydrogen.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;molecular hydrogen
PubChem CID157268290
Molecular FormulaC25H18ClF3N4OS
Molecular Weight514.96 g/mol
Exact Mass514.08
IUPAC Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;molecular hydrogen
SMILESCc1ccc2nc(NC(=O)c3ccc(-c4cc(C(F)(F)F)nn4-c4ccccc4Cl)cc3)sc2c1.[H][H]
InChIInChI=1S/C25H16ClF3N4OS.H2/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);1H
InChIKeyAYGAGGFULOCDCA-UHFFFAOYSA-N
XLogP7.63
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.96
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;molecular hydrogen?
The IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;molecular hydrogen (CID 157268290) is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;molecular hydrogen.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;molecular hydrogen?
The canonical SMILES for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;molecular hydrogen is Cc1ccc2nc(NC(=O)c3ccc(-c4cc(C(F)(F)F)nn4-c4ccccc4Cl)cc3)sc2c1.[H][H].
What is the InChIKey of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;molecular hydrogen?
The InChIKey is AYGAGGFULOCDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF3N4OS.H2/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);1H.
What are the key properties of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;molecular hydrogen?
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;molecular hydrogen has a molecular weight of 514.96 g/mol, XLogP of 7.63, 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;molecular hydrogen is sourced from PubChem (CID 157268290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).