2-[[2-[(2-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate

C19H12ClF3NO3S- — CID 140527332

IUPAC2-[[2-[(2-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
SMILESO=C([O-])c1csc(Cc2cc(C(F)(F)F)ccc2OCc2ccccc2Cl)n1
InChIInChI=1S/C19H13ClF3NO3S/c20-14-4-2-1-3-11(14)9-27-16-6-5-13(19(21,22)23)7-12(16)8-17-24-15(10-28-17)18(25)26/h1-7,10H,8-9H2,(H,25,26)/p-1
InChIKeyRRGDUJZFNSBUTF-UHFFFAOYSA-M
MW426.82 g/mol
LogP4.35
Rot. Bonds6

About 2-[[2-[(2-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate

2-[[2-[(2-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 140527332) has the molecular formula C19H12ClF3NO3S- and a molecular weight of 426.82 g/mol. Its IUPAC name is 2-[[2-[(2-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name2-[[2-[(2-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
PubChem CID140527332
Molecular FormulaC19H12ClF3NO3S-
Molecular Weight426.82 g/mol
Exact Mass426.02
IUPAC Name2-[[2-[(2-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
SMILESO=C([O-])c1csc(Cc2cc(C(F)(F)F)ccc2OCc2ccccc2Cl)n1
InChIInChI=1S/C19H13ClF3NO3S/c20-14-4-2-1-3-11(14)9-27-16-6-5-13(19(21,22)23)7-12(16)8-17-24-15(10-28-17)18(25)26/h1-7,10H,8-9H2,(H,25,26)/p-1
InChIKeyRRGDUJZFNSBUTF-UHFFFAOYSA-M
XLogP4.35
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.82
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 140527335
2-[[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 140527337
2-[[2-[(2-chlorophenyl)methoxy]-5-methylphenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 59786429
ethyl 2-[[2-[(2,3-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786399
2-[[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 11979192
ethyl 2-[[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786334
2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786412
amino 2-[[2-(cyclohexylmethoxy)-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 163445844
2-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786259
2-[[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 59786241
N-(benzenesulfonyl)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 59786292
N-(benzenesulfonyl)-2-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 11978486

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of 2-[[2-[(2-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate (CID 140527332) is 2-[[2-[(2-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 2-[[2-[(2-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for 2-[[2-[(2-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate is O=C([O-])c1csc(Cc2cc(C(F)(F)F)ccc2OCc2ccccc2Cl)n1.
What is the InChIKey of 2-[[2-[(2-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is RRGDUJZFNSBUTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H13ClF3NO3S/c20-14-4-2-1-3-11(14)9-27-16-6-5-13(19(21,22)23)7-12(16)8-17-24-15(10-28-17)18(25)26/h1-7,10H,8-9H2,(H,25,26)/p-1.
What are the key properties of 2-[[2-[(2-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate?
2-[[2-[(2-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 426.82 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 140527332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).