ethyl 2-[4-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]acetate

C17H17F3N2O3S — CID 118298785

IUPACethyl 2-[4-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2ccc(C(=O)NCCC(F)(F)F)cc2)cs1
InChIInChI=1S/C17H17F3N2O3S/c1-2-25-15(23)9-14-22-13(10-26-14)11-3-5-12(6-4-11)16(24)21-8-7-17(18,19)20/h3-6,10H,2,7-9H2,1H3,(H,21,24)
InChIKeyBTOQSHVHCYLPJO-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.60
Rot. Bonds7

About ethyl 2-[4-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]acetate

ethyl 2-[4-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]acetate (PubChem CID 118298785) has the molecular formula C17H17F3N2O3S and a molecular weight of 386.40 g/mol. Its IUPAC name is ethyl 2-[4-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]acetate
PubChem CID118298785
Molecular FormulaC17H17F3N2O3S
Molecular Weight386.40 g/mol
Exact Mass386.09
IUPAC Nameethyl 2-[4-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2ccc(C(=O)NCCC(F)(F)F)cc2)cs1
InChIInChI=1S/C17H17F3N2O3S/c1-2-25-15(23)9-14-22-13(10-26-14)11-3-5-12(6-4-11)16(24)21-8-7-17(18,19)20/h3-6,10H,2,7-9H2,1H3,(H,21,24)
InChIKeyBTOQSHVHCYLPJO-UHFFFAOYSA-N
XLogP3.60
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]acetate?
The IUPAC name of ethyl 2-[4-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]acetate (CID 118298785) is ethyl 2-[4-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]acetate is CCOC(=O)Cc1nc(-c2ccc(C(=O)NCCC(F)(F)F)cc2)cs1.
What is the InChIKey of ethyl 2-[4-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]acetate?
The InChIKey is BTOQSHVHCYLPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O3S/c1-2-25-15(23)9-14-22-13(10-26-14)11-3-5-12(6-4-11)16(24)21-8-7-17(18,19)20/h3-6,10H,2,7-9H2,1H3,(H,21,24).
What are the key properties of ethyl 2-[4-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]acetate?
ethyl 2-[4-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]acetate has a molecular weight of 386.40 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(3,3,3-trifluoropropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]acetate is sourced from PubChem (CID 118298785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).