ethyl 4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylate

C14H13F3N2O3S — CID 1234883

IUPACethyl 4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc(OC(F)(F)F)cc2)nc1C
InChIInChI=1S/C14H13F3N2O3S/c1-3-21-12(20)11-8(2)18-13(23-11)19-9-4-6-10(7-5-9)22-14(15,16)17/h4-7H,3H2,1-2H3,(H,18,19)
InChIKeyPCHNKTAGZPPFHM-UHFFFAOYSA-N
MW346.33 g/mol
LogP4.27
Rot. Bonds5

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

ethyl 4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylate (PubChem CID 1234883) has the molecular formula C14H13F3N2O3S and a molecular weight of 346.33 g/mol. Its IUPAC name is ethyl 4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylate
PubChem CID1234883
Molecular FormulaC14H13F3N2O3S
Molecular Weight346.33 g/mol
Exact Mass346.06
IUPAC Nameethyl 4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc(OC(F)(F)F)cc2)nc1C
InChIInChI=1S/C14H13F3N2O3S/c1-3-21-12(20)11-8(2)18-13(23-11)19-9-4-6-10(7-5-9)22-14(15,16)17/h4-7H,3H2,1-2H3,(H,18,19)
InChIKeyPCHNKTAGZPPFHM-UHFFFAOYSA-N
XLogP4.27
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylate (CID 1234883) is ethyl 4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2ccc(OC(F)(F)F)cc2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylate?
The InChIKey is PCHNKTAGZPPFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3S/c1-3-21-12(20)11-8(2)18-13(23-11)19-9-4-6-10(7-5-9)22-14(15,16)17/h4-7H,3H2,1-2H3,(H,18,19).
What are the key properties of ethyl 4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylate has a molecular weight of 346.33 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 1234883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).