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

C12H8ClF3N2O2S — CID 116700994

IUPACmethyl 2-[3-chloro-5-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(Nc2cc(Cl)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H8ClF3N2O2S/c1-20-10(19)9-5-21-11(18-9)17-8-3-6(12(14,15)16)2-7(13)4-8/h2-5H,1H3,(H,17,18)
InChIKeyCHCQXVCRWNCCOV-UHFFFAOYSA-N
MW336.72 g/mol
LogP4.35
Rot. Bonds3

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

methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate (PubChem CID 116700994) has the molecular formula C12H8ClF3N2O2S and a molecular weight of 336.72 g/mol. Its IUPAC name is methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-chloro-5-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate
PubChem CID116700994
Molecular FormulaC12H8ClF3N2O2S
Molecular Weight336.72 g/mol
Exact Mass335.99
IUPAC Namemethyl 2-[3-chloro-5-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(Nc2cc(Cl)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H8ClF3N2O2S/c1-20-10(19)9-5-21-11(18-9)17-8-3-6(12(14,15)16)2-7(13)4-8/h2-5H,1H3,(H,17,18)
InChIKeyCHCQXVCRWNCCOV-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-(3,5-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 115423273
ethyl 2-(3-chloro-5-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 107371000
methyl 2-(4-chloro-2-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 113307015
methyl 2-[2-chloro-6-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate
CID 115422959
2-[3-chloro-5-(trifluoromethyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 116700991
methyl 2-(3-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 115423227
methyl 2-(4-propan-2-ylanilino)-1,3-thiazole-4-carboxylate
CID 113306613
methyl 2-(4-chloro-2-methylanilino)-1,3-thiazole-4-carboxylate
CID 114256663
methyl 2-[(5-methyl-3-pyridinyl)amino]-1,3-thiazole-4-carboxylate
CID 107587138
methyl 2-[4-(dimethylamino)anilino]-1,3-thiazole-4-carboxylate
CID 115423636
methyl 2-(2-fluoro-5-methylanilino)-1,3-thiazole-4-carboxylate
CID 115423315
methyl 2-(2-chloro-4-methylanilino)-1,3-thiazole-4-carboxylate
CID 113306688

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate (CID 116700994) is methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(Nc2cc(Cl)cc(C(F)(F)F)c2)n1.
What is the InChIKey of methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate?
The InChIKey is CHCQXVCRWNCCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O2S/c1-20-10(19)9-5-21-11(18-9)17-8-3-6(12(14,15)16)2-7(13)4-8/h2-5H,1H3,(H,17,18).
What are the key properties of methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate?
methyl 2-[3-chloro-5-(trifluoromethyl)anilino]-1,3-thiazole-4-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-[3-chloro-5-(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 116700994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).