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

C13H12F3N3O2S — CID 14171378

IUPACethyl 3-amino-5-[3-(trifluoromethyl)anilino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3N3O2S/c1-2-21-12(20)9-10(17)19-22-11(9)18-8-5-3-4-7(6-8)13(14,15)16/h3-6,18H,2H2,1H3,(H2,17,19)
InChIKeyOIAMAHLXMQWRDD-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.66
Rot. Bonds4

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

ethyl 3-amino-5-[3-(trifluoromethyl)anilino]-1,2-thiazole-4-carboxylate (PubChem CID 14171378) has the molecular formula C13H12F3N3O2S and a molecular weight of 331.32 g/mol. Its IUPAC name is ethyl 3-amino-5-[3-(trifluoromethyl)anilino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-[3-(trifluoromethyl)anilino]-1,2-thiazole-4-carboxylate
PubChem CID14171378
Molecular FormulaC13H12F3N3O2S
Molecular Weight331.32 g/mol
Exact Mass331.06
IUPAC Nameethyl 3-amino-5-[3-(trifluoromethyl)anilino]-1,2-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nsc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3N3O2S/c1-2-21-12(20)9-10(17)19-22-11(9)18-8-5-3-4-7(6-8)13(14,15)16/h3-6,18H,2H2,1H3,(H2,17,19)
InChIKeyOIAMAHLXMQWRDD-UHFFFAOYSA-N
XLogP3.66
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-[3-(trifluoromethyl)anilino]-1,2-thiazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-5-[3-(trifluoromethyl)anilino]-1,2-thiazole-4-carboxylate (CID 14171378) is ethyl 3-amino-5-[3-(trifluoromethyl)anilino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-[3-(trifluoromethyl)anilino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-5-[3-(trifluoromethyl)anilino]-1,2-thiazole-4-carboxylate is CCOC(=O)c1c(N)nsc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-amino-5-[3-(trifluoromethyl)anilino]-1,2-thiazole-4-carboxylate?
The InChIKey is OIAMAHLXMQWRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2S/c1-2-21-12(20)9-10(17)19-22-11(9)18-8-5-3-4-7(6-8)13(14,15)16/h3-6,18H,2H2,1H3,(H2,17,19).
What are the key properties of ethyl 3-amino-5-[3-(trifluoromethyl)anilino]-1,2-thiazole-4-carboxylate?
ethyl 3-amino-5-[3-(trifluoromethyl)anilino]-1,2-thiazole-4-carboxylate has a molecular weight of 331.32 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-[3-(trifluoromethyl)anilino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 14171378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).