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

C16H17F3N2O2S — CID 134908016

IUPACtert-butyl 3-methyl-5-[3-(trifluoromethyl)anilino]-1,2-thiazole-4-carboxylate
SMILESCc1nsc(Nc2cccc(C(F)(F)F)c2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C16H17F3N2O2S/c1-9-12(14(22)23-15(2,3)4)13(24-21-9)20-11-7-5-6-10(8-11)16(17,18)19/h5-8,20H,1-4H3
InChIKeyGWWKSGVRMJDOBC-UHFFFAOYSA-N
MW358.39 g/mol
LogP5.17
Rot. Bonds3

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

tert-butyl 3-methyl-5-[3-(trifluoromethyl)anilino]-1,2-thiazole-4-carboxylate (PubChem CID 134908016) has the molecular formula C16H17F3N2O2S and a molecular weight of 358.39 g/mol. Its IUPAC name is tert-butyl 3-methyl-5-[3-(trifluoromethyl)anilino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-5-[3-(trifluoromethyl)anilino]-1,2-thiazole-4-carboxylate
PubChem CID134908016
Molecular FormulaC16H17F3N2O2S
Molecular Weight358.39 g/mol
Exact Mass358.10
IUPAC Nametert-butyl 3-methyl-5-[3-(trifluoromethyl)anilino]-1,2-thiazole-4-carboxylate
SMILESCc1nsc(Nc2cccc(C(F)(F)F)c2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C16H17F3N2O2S/c1-9-12(14(22)23-15(2,3)4)13(24-21-9)20-11-7-5-6-10(8-11)16(17,18)19/h5-8,20H,1-4H3
InChIKeyGWWKSGVRMJDOBC-UHFFFAOYSA-N
XLogP5.17
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.39
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-5-[3-(trifluoromethyl)anilino]-1,2-thiazole-4-carboxylate?
The IUPAC name of tert-butyl 3-methyl-5-[3-(trifluoromethyl)anilino]-1,2-thiazole-4-carboxylate (CID 134908016) is tert-butyl 3-methyl-5-[3-(trifluoromethyl)anilino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-5-[3-(trifluoromethyl)anilino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-5-[3-(trifluoromethyl)anilino]-1,2-thiazole-4-carboxylate is Cc1nsc(Nc2cccc(C(F)(F)F)c2)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-methyl-5-[3-(trifluoromethyl)anilino]-1,2-thiazole-4-carboxylate?
The InChIKey is GWWKSGVRMJDOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2S/c1-9-12(14(22)23-15(2,3)4)13(24-21-9)20-11-7-5-6-10(8-11)16(17,18)19/h5-8,20H,1-4H3.
What are the key properties of tert-butyl 3-methyl-5-[3-(trifluoromethyl)anilino]-1,2-thiazole-4-carboxylate?
tert-butyl 3-methyl-5-[3-(trifluoromethyl)anilino]-1,2-thiazole-4-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-5-[3-(trifluoromethyl)anilino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 134908016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).