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

C13H10ClF3N2O2S — CID 175327664

IUPACmethyl 5-[2-chloro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(C)nsc1Nc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C13H10ClF3N2O2S/c1-6-9(12(20)21-2)11(22-19-6)18-8-5-3-4-7(10(8)14)13(15,16)17/h3-5,18H,1-2H3
InChIKeyLBRIITNJCWAYFM-UHFFFAOYSA-N
MW350.75 g/mol
LogP4.65
Rot. Bonds3

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

methyl 5-[2-chloro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylate (PubChem CID 175327664) has the molecular formula C13H10ClF3N2O2S and a molecular weight of 350.75 g/mol. Its IUPAC name is methyl 5-[2-chloro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-chloro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylate
PubChem CID175327664
Molecular FormulaC13H10ClF3N2O2S
Molecular Weight350.75 g/mol
Exact Mass350.01
IUPAC Namemethyl 5-[2-chloro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(C)nsc1Nc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C13H10ClF3N2O2S/c1-6-9(12(20)21-2)11(22-19-6)18-8-5-3-4-7(10(8)14)13(15,16)17/h3-5,18H,1-2H3
InChIKeyLBRIITNJCWAYFM-UHFFFAOYSA-N
XLogP4.65
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.75
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-chloro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 5-[2-chloro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylate (CID 175327664) is methyl 5-[2-chloro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-[2-chloro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-[2-chloro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylate is COC(=O)c1c(C)nsc1Nc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of methyl 5-[2-chloro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylate?
The InChIKey is LBRIITNJCWAYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O2S/c1-6-9(12(20)21-2)11(22-19-6)18-8-5-3-4-7(10(8)14)13(15,16)17/h3-5,18H,1-2H3.
What are the key properties of methyl 5-[2-chloro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylate?
methyl 5-[2-chloro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylate has a molecular weight of 350.75 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-chloro-3-(trifluoromethyl)anilino]-3-methyl-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 175327664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).