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

C18H12ClF3N2O3S — CID 71729750

IUPACN-(4-chlorophenyl)-2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1csc(C(O)c2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C18H12ClF3N2O3S/c19-11-4-6-12(7-5-11)23-16(26)14-9-28-17(24-14)15(25)10-2-1-3-13(8-10)27-18(20,21)22/h1-9,15,25H,(H,23,26)
InChIKeyOCFMFWJXHWKWNI-UHFFFAOYSA-N
MW428.82 g/mol
LogP5.03
Rot. Bonds5

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

N-(4-chlorophenyl)-2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 71729750) has the molecular formula C18H12ClF3N2O3S and a molecular weight of 428.82 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID71729750
Molecular FormulaC18H12ClF3N2O3S
Molecular Weight428.82 g/mol
Exact Mass428.02
IUPAC NameN-(4-chlorophenyl)-2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1csc(C(O)c2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C18H12ClF3N2O3S/c19-11-4-6-12(7-5-11)23-16(26)14-9-28-17(24-14)15(25)10-2-1-3-13(8-10)27-18(20,21)22/h1-9,15,25H,(H,23,26)
InChIKeyOCFMFWJXHWKWNI-UHFFFAOYSA-N
XLogP5.03
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.82
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 1472601
CID 1472601
CID 49795720
CID 49795720
CID 155554276
CID 155554276
CID 155557093
CID 155557093
CID 155557536
CID 155557536
CID 155561650
CID 155561650
CID 155565206
CID 155565206
CID 49789797
CID 49789797
CID 71448032
CID 71448032
CID 155554716
CID 155554716

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide (CID 71729750) is N-(4-chlorophenyl)-2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccc(Cl)cc1)c1csc(C(O)c2cccc(OC(F)(F)F)c2)n1.
What is the InChIKey of N-(4-chlorophenyl)-2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is OCFMFWJXHWKWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O3S/c19-11-4-6-12(7-5-11)23-16(26)14-9-28-17(24-14)15(25)10-2-1-3-13(8-10)27-18(20,21)22/h1-9,15,25H,(H,23,26).
What are the key properties of N-(4-chlorophenyl)-2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide?
N-(4-chlorophenyl)-2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 428.82 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71729750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).