N-(4-chlorophenyl)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide

C18H12ClF3N2O2S — CID 71729693

IUPACN-(4-chlorophenyl)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1csc(C(O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H12ClF3N2O2S/c19-12-4-6-13(7-5-12)23-16(26)14-9-27-17(24-14)15(25)10-2-1-3-11(8-10)18(20,21)22/h1-9,15,25H,(H,23,26)
InChIKeyXEUFKZWOXBDMDW-UHFFFAOYSA-N
MW412.82 g/mol
LogP5.15
Rot. Bonds4

About N-(4-chlorophenyl)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide

N-(4-chlorophenyl)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 71729693) has the molecular formula C18H12ClF3N2O2S and a molecular weight of 412.82 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID71729693
Molecular FormulaC18H12ClF3N2O2S
Molecular Weight412.82 g/mol
Exact Mass412.03
IUPAC NameN-(4-chlorophenyl)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1csc(C(O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H12ClF3N2O2S/c19-12-4-6-13(7-5-12)23-16(26)14-9-27-17(24-14)15(25)10-2-1-3-11(8-10)18(20,21)22/h1-9,15,25H,(H,23,26)
InChIKeyXEUFKZWOXBDMDW-UHFFFAOYSA-N
XLogP5.15
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.82
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid
CID 44441229
2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid
CID 44441228
N-[3-[2-[(3-chlorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]phenyl]acetamide
CID 49792243
2-[hydroxy(phenyl)methyl]-N-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 155557378
N-tert-butyl-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 155557997
2-[(3-chlorophenyl)-hydroxymethyl]-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 71448032
N-(3-chlorophenyl)-2-[cyclohexyl(hydroxy)methyl]-1,3-thiazole-4-carboxamide
CID 155548052
N-(4-fluorophenyl)-2-(1-hydroxy-2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 71728802
N-(4-chlorophenyl)-2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 71729750
N-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 1486922
N-(3-chlorophenyl)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 71728713
2-[(2,6-dichlorophenyl)methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 11756736

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide (CID 71729693) is N-(4-chlorophenyl)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccc(Cl)cc1)c1csc(C(O)c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-(4-chlorophenyl)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is XEUFKZWOXBDMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O2S/c19-12-4-6-13(7-5-12)23-16(26)14-9-27-17(24-14)15(25)10-2-1-3-11(8-10)18(20,21)22/h1-9,15,25H,(H,23,26).
What are the key properties of N-(4-chlorophenyl)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
N-(4-chlorophenyl)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 412.82 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71729693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).