N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide

C12H9F3N2OS2 — CID 62045168

IUPACN-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1SCC(F)(F)F)c1cscn1
InChIInChI=1S/C12H9F3N2OS2/c13-12(14,15)6-20-10-4-2-1-3-8(10)17-11(18)9-5-19-7-16-9/h1-5,7H,6H2,(H,17,18)
InChIKeyQPPBVFXWLYKGDB-UHFFFAOYSA-N
MW318.35 g/mol
LogP4.05
Rot. Bonds4

About N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide

N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 62045168) has the molecular formula C12H9F3N2OS2 and a molecular weight of 318.35 g/mol. Its IUPAC name is N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID62045168
Molecular FormulaC12H9F3N2OS2
Molecular Weight318.35 g/mol
Exact Mass318.01
IUPAC NameN-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1SCC(F)(F)F)c1cscn1
InChIInChI=1S/C12H9F3N2OS2/c13-12(14,15)6-20-10-4-2-1-3-8(10)17-11(18)9-5-19-7-16-9/h1-5,7H,6H2,(H,17,18)
InChIKeyQPPBVFXWLYKGDB-UHFFFAOYSA-N
XLogP4.05
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
CID 16623224
2-chloro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
CID 43167988
N-(2-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 62046847
N-(2-ethylphenyl)-1,3-thiazole-4-carboxamide
CID 62046507
2,5-difluoro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
CID 43041819
N-(2-cyanophenyl)-1,3-thiazole-4-carboxamide
CID 63024235
2,2,2-trifluoroethyl N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamate
CID 65173849
4-oxo-4-[2-(2,2,2-trifluoroethylsulfanyl)anilino]butanoic acid
CID 43579901
N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-1,3-thiazole-4-carboxamide
CID 62045995
2-methylsulfonyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]benzamide
CID 43043214
N-phenyl-1,3-thiazole-4-carboxamide
CID 62045972
4-hydroxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]pentanamide
CID 79192003

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide (CID 62045168) is N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide is O=C(Nc1ccccc1SCC(F)(F)F)c1cscn1.
What is the InChIKey of N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is QPPBVFXWLYKGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2OS2/c13-12(14,15)6-20-10-4-2-1-3-8(10)17-11(18)9-5-19-7-16-9/h1-5,7H,6H2,(H,17,18).
What are the key properties of N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide?
N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 318.35 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 62045168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).