ethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate

C16H16F3NO2S — CID 58765824

IUPACethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C(C)C
InChIInChI=1S/C16H16F3NO2S/c1-4-22-15(21)13-12(9(2)3)20-14(23-13)10-5-7-11(8-6-10)16(17,18)19/h5-9H,4H2,1-3H3
InChIKeyHPCKVKWYSAGGIL-UHFFFAOYSA-N
MW343.37 g/mol
LogP5.13
Rot. Bonds4

About ethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate

ethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate (PubChem CID 58765824) has the molecular formula C16H16F3NO2S and a molecular weight of 343.37 g/mol. Its IUPAC name is ethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
PubChem CID58765824
Molecular FormulaC16H16F3NO2S
Molecular Weight343.37 g/mol
Exact Mass343.09
IUPAC Nameethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C(C)C
InChIInChI=1S/C16H16F3NO2S/c1-4-22-15(21)13-12(9(2)3)20-14(23-13)10-5-7-11(8-6-10)16(17,18)19/h5-9H,4H2,1-3H3
InChIKeyHPCKVKWYSAGGIL-UHFFFAOYSA-N
XLogP5.13
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.37
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate (CID 58765824) is ethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C(C)C.
What is the InChIKey of ethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
The InChIKey is HPCKVKWYSAGGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO2S/c1-4-22-15(21)13-12(9(2)3)20-14(23-13)10-5-7-11(8-6-10)16(17,18)19/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
ethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate has a molecular weight of 343.37 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 58765824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).