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

C12H8ClF3N2O2S — CID 60846127

IUPACmethyl 4-chloro-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Nc2cccc(C(F)(F)F)c2)nc1Cl
InChIInChI=1S/C12H8ClF3N2O2S/c1-20-10(19)8-9(13)18-11(21-8)17-7-4-2-3-6(5-7)12(14,15)16/h2-5H,1H3,(H,17,18)
InChIKeyMRUHZAWLYWBIIR-UHFFFAOYSA-N
MW336.72 g/mol
LogP4.35
Rot. Bonds3

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

methyl 4-chloro-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate (PubChem CID 60846127) has the molecular formula C12H8ClF3N2O2S and a molecular weight of 336.72 g/mol. Its IUPAC name is methyl 4-chloro-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate
PubChem CID60846127
Molecular FormulaC12H8ClF3N2O2S
Molecular Weight336.72 g/mol
Exact Mass335.99
IUPAC Namemethyl 4-chloro-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Nc2cccc(C(F)(F)F)c2)nc1Cl
InChIInChI=1S/C12H8ClF3N2O2S/c1-20-10(19)8-9(13)18-11(21-8)17-7-4-2-3-6(5-7)12(14,15)16/h2-5H,1H3,(H,17,18)
InChIKeyMRUHZAWLYWBIIR-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 4-chloro-2-(3-chloro-4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 60823390
methyl 4-chloro-2-(4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 60845269
methyl 4-chloro-2-(3-pyridin-2-yloxyanilino)-1,3-thiazole-5-carboxylate
CID 133428247
methyl 4-chloro-2-(3,4-dicyanoanilino)-1,3-thiazole-5-carboxylate
CID 107792352
methyl 2-(4-bromoanilino)-4-chloro-1,3-thiazole-5-carboxylate
CID 60844908
methyl 2-(4-bromo-3-iodoanilino)-4-chloro-1,3-thiazole-5-carboxylate
CID 114261157
methyl 4-chloro-2-(2-methylanilino)-1,3-thiazole-5-carboxylate
CID 60823388
methyl 2-(3-methoxyanilino)-4-methyl-1,3-thiazole-5-carboxylate
CID 78916420
2-(4-fluoroanilino)-4-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 30142300
methyl 4-chloro-2-[4-(2-hydroxyethoxy)-3-methylanilino]-1,3-thiazole-5-carboxylate
CID 133451087
2-[4-phenyl-2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]acetamide
CID 16738864
methyl 4-chloro-2-(3-methylphenyl)-1,3-thiazole-5-carboxylate
CID 79073840

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate (CID 60846127) is methyl 4-chloro-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Nc2cccc(C(F)(F)F)c2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate?
The InChIKey is MRUHZAWLYWBIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O2S/c1-20-10(19)8-9(13)18-11(21-8)17-7-4-2-3-6(5-7)12(14,15)16/h2-5H,1H3,(H,17,18).
What are the key properties of methyl 4-chloro-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[3-(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 4-chloro-2-[3-(trifluoromethyl)anilino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 60846127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).