ethyl 2-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate

C14H10F6N2O2S — CID 75176660

IUPACethyl 2-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H10F6N2O2S/c1-2-24-11(23)10-6-25-12(22-10)21-9-4-7(13(15,16)17)3-8(5-9)14(18,19)20/h3-6H,2H2,1H3,(H,21,22)
InChIKeyXVMMOQDJQNFUPL-UHFFFAOYSA-N
MW384.30 g/mol
LogP5.10
Rot. Bonds4

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

ethyl 2-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate (PubChem CID 75176660) has the molecular formula C14H10F6N2O2S and a molecular weight of 384.30 g/mol. Its IUPAC name is ethyl 2-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate
PubChem CID75176660
Molecular FormulaC14H10F6N2O2S
Molecular Weight384.30 g/mol
Exact Mass384.04
IUPAC Nameethyl 2-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C14H10F6N2O2S/c1-2-24-11(23)10-6-25-12(22-10)21-9-4-7(13(15,16)17)3-8(5-9)14(18,19)20/h3-6H,2H2,1H3,(H,21,22)
InChIKeyXVMMOQDJQNFUPL-UHFFFAOYSA-N
XLogP5.10
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.30
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate (CID 75176660) is ethyl 2-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of ethyl 2-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate?
The InChIKey is XVMMOQDJQNFUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6N2O2S/c1-2-24-11(23)10-6-25-12(22-10)21-9-4-7(13(15,16)17)3-8(5-9)14(18,19)20/h3-6H,2H2,1H3,(H,21,22).
What are the key properties of ethyl 2-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate?
ethyl 2-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate has a molecular weight of 384.30 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,5-bis(trifluoromethyl)anilino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 75176660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).