1-[3-(2-hydroxyethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone

C15H15F3N2O2S — CID 24955409

IUPAC1-[3-(2-hydroxyethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1s/c(=N\c2ccc(C(F)(F)F)cc2)n(CCO)c1C
InChIInChI=1S/C15H15F3N2O2S/c1-9-13(10(2)22)23-14(20(9)7-8-21)19-12-5-3-11(4-6-12)15(16,17)18/h3-6,21H,7-8H2,1-2H3/b19-14-
InChIKeyRDPOYWYWKCBNRD-RGEXLXHISA-N
MW344.36 g/mol
LogP3.30
Rot. Bonds4

About 1-[3-(2-hydroxyethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone

1-[3-(2-hydroxyethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone (PubChem CID 24955409) has the molecular formula C15H15F3N2O2S and a molecular weight of 344.36 g/mol. Its IUPAC name is 1-[3-(2-hydroxyethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2-hydroxyethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone
PubChem CID24955409
Molecular FormulaC15H15F3N2O2S
Molecular Weight344.36 g/mol
Exact Mass344.08
IUPAC Name1-[3-(2-hydroxyethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1s/c(=N\c2ccc(C(F)(F)F)cc2)n(CCO)c1C
InChIInChI=1S/C15H15F3N2O2S/c1-9-13(10(2)22)23-14(20(9)7-8-21)19-12-5-3-11(4-6-12)15(16,17)18/h3-6,21H,7-8H2,1-2H3/b19-14-
InChIKeyRDPOYWYWKCBNRD-RGEXLXHISA-N
XLogP3.30
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxyethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[3-(2-hydroxyethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone (CID 24955409) is 1-[3-(2-hydroxyethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[3-(2-hydroxyethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[3-(2-hydroxyethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone is CC(=O)c1s/c(=N\c2ccc(C(F)(F)F)cc2)n(CCO)c1C.
What is the InChIKey of 1-[3-(2-hydroxyethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone?
The InChIKey is RDPOYWYWKCBNRD-RGEXLXHISA-N. The full InChI is InChI=1S/C15H15F3N2O2S/c1-9-13(10(2)22)23-14(20(9)7-8-21)19-12-5-3-11(4-6-12)15(16,17)18/h3-6,21H,7-8H2,1-2H3/b19-14-.
What are the key properties of 1-[3-(2-hydroxyethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone?
1-[3-(2-hydroxyethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone has a molecular weight of 344.36 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxyethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 24955409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).