methyl 4-(2-chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C12H8ClF3N2O2S — CID 170555871

IUPACmethyl 4-(2-chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(C(F)(F)F)nc1Nc1ccccc1Cl
InChIInChI=1S/C12H8ClF3N2O2S/c1-20-10(19)8-9(18-11(21-8)12(14,15)16)17-7-5-3-2-4-6(7)13/h2-5,17H,1H3
InChIKeyMTLYEFOCIUPSGQ-UHFFFAOYSA-N
MW336.72 g/mol
LogP4.35
Rot. Bonds3

About methyl 4-(2-chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate

methyl 4-(2-chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 170555871) has the molecular formula C12H8ClF3N2O2S and a molecular weight of 336.72 g/mol. Its IUPAC name is methyl 4-(2-chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID170555871
Molecular FormulaC12H8ClF3N2O2S
Molecular Weight336.72 g/mol
Exact Mass335.99
IUPAC Namemethyl 4-(2-chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(C(F)(F)F)nc1Nc1ccccc1Cl
InChIInChI=1S/C12H8ClF3N2O2S/c1-20-10(19)8-9(18-11(21-8)12(14,15)16)17-7-5-3-2-4-6(7)13/h2-5,17H,1H3
InChIKeyMTLYEFOCIUPSGQ-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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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-(2-chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 170555871) is methyl 4-(2-chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-(2-chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-(2-chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(C(F)(F)F)nc1Nc1ccccc1Cl.
What is the InChIKey of methyl 4-(2-chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is MTLYEFOCIUPSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O2S/c1-20-10(19)8-9(18-11(21-8)12(14,15)16)17-7-5-3-2-4-6(7)13/h2-5,17H,1H3.
What are the key properties of methyl 4-(2-chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
methyl 4-(2-chloroanilino)-2-(trifluoromethyl)-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-(2-chloroanilino)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 170555871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).