methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate

C12H8ClF3N2O2S — CID 80571913

IUPACmethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Nc2ccc(C(F)(F)F)cc2Cl)s1
InChIInChI=1S/C12H8ClF3N2O2S/c1-20-10(19)9-5-17-11(21-9)18-8-3-2-6(4-7(8)13)12(14,15)16/h2-5H,1H3,(H,17,18)
InChIKeyBOFUYRJCQNVQTR-UHFFFAOYSA-N
MW336.72 g/mol
LogP4.35
Rot. Bonds3

About methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate

methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate (PubChem CID 80571913) has the molecular formula C12H8ClF3N2O2S and a molecular weight of 336.72 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate
PubChem CID80571913
Molecular FormulaC12H8ClF3N2O2S
Molecular Weight336.72 g/mol
Exact Mass335.99
IUPAC Namemethyl 2-[2-chloro-4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Nc2ccc(C(F)(F)F)cc2Cl)s1
InChIInChI=1S/C12H8ClF3N2O2S/c1-20-10(19)9-5-17-11(21-9)18-8-3-2-6(4-7(8)13)12(14,15)16/h2-5H,1H3,(H,17,18)
InChIKeyBOFUYRJCQNVQTR-UHFFFAOYSA-N
XLogP4.35
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.72
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-bromo-2-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate
CID 80572325
methyl 2-(5-chloro-2-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 80572347
methyl 2-(2-chloro-5-methylanilino)-1,3-thiazole-5-carboxylate
CID 107638510
methyl 2-(4-fluoro-2-iodoanilino)-1,3-thiazole-5-carboxylate
CID 80572767
methyl 2-(2,4,5-trifluoroanilino)-1,3-thiazole-5-carboxylate
CID 80571341
methyl 2-(4-chloro-3-methoxyanilino)-1,3-thiazole-5-carboxylate
CID 107623558
methyl 2-(2-fluoro-5-methylanilino)-1,3-thiazole-5-carboxylate
CID 80572029
methyl 2-[(2-methyl-3-pyridinyl)amino]-1,3-thiazole-5-carboxylate
CID 80572957
methyl 2-(2-methylsulfanylanilino)-1,3-thiazole-5-carboxylate
CID 107647034
methyl 2-[(4-chlorobenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 18103549
2-(2,5-dichloro-4-methylanilino)-1,3-thiazole-5-carboxylic acid
CID 104728582
methyl 2-[2-(methoxymethyl)anilino]-1,3-thiazole-5-carboxylate
CID 80570947

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate (CID 80571913) is methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(Nc2ccc(C(F)(F)F)cc2Cl)s1.
What is the InChIKey of methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate?
The InChIKey is BOFUYRJCQNVQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O2S/c1-20-10(19)9-5-17-11(21-9)18-8-3-2-6(4-7(8)13)12(14,15)16/h2-5H,1H3,(H,17,18).
What are the key properties of methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate?
methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate has a molecular weight of 336.72 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-4-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80571913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).