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

C18H17F3N4O2S — CID 25271472

IUPAC1-[3-(2-hydroxyethyl)-4-methyl-2-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]imino-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1s/c(=N\c2ccc(-n3ccc(C(F)(F)F)n3)cc2)n(CCO)c1C
InChIInChI=1S/C18H17F3N4O2S/c1-11-16(12(2)27)28-17(24(11)9-10-26)22-13-3-5-14(6-4-13)25-8-7-15(23-25)18(19,20)21/h3-8,26H,9-10H2,1-2H3/b22-17-
InChIKeyYRVBLNPQFUNXLI-XLNRJJMWSA-N
MW410.42 g/mol
LogP3.49
Rot. Bonds5

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

1-[3-(2-hydroxyethyl)-4-methyl-2-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]imino-1,3-thiazol-5-yl]ethanone (PubChem CID 25271472) has the molecular formula C18H17F3N4O2S and a molecular weight of 410.42 g/mol. Its IUPAC name is 1-[3-(2-hydroxyethyl)-4-methyl-2-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]imino-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2-hydroxyethyl)-4-methyl-2-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]imino-1,3-thiazol-5-yl]ethanone
PubChem CID25271472
Molecular FormulaC18H17F3N4O2S
Molecular Weight410.42 g/mol
Exact Mass410.10
IUPAC Name1-[3-(2-hydroxyethyl)-4-methyl-2-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]imino-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1s/c(=N\c2ccc(-n3ccc(C(F)(F)F)n3)cc2)n(CCO)c1C
InChIInChI=1S/C18H17F3N4O2S/c1-11-16(12(2)27)28-17(24(11)9-10-26)22-13-3-5-14(6-4-13)25-8-7-15(23-25)18(19,20)21/h3-8,26H,9-10H2,1-2H3/b22-17-
InChIKeyYRVBLNPQFUNXLI-XLNRJJMWSA-N
XLogP3.49
TPSA72.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]imino-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[3-(2-hydroxyethyl)-4-methyl-2-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]imino-1,3-thiazol-5-yl]ethanone (CID 25271472) is 1-[3-(2-hydroxyethyl)-4-methyl-2-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]imino-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[3-(2-hydroxyethyl)-4-methyl-2-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]imino-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[3-(2-hydroxyethyl)-4-methyl-2-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]imino-1,3-thiazol-5-yl]ethanone is CC(=O)c1s/c(=N\c2ccc(-n3ccc(C(F)(F)F)n3)cc2)n(CCO)c1C.
What is the InChIKey of 1-[3-(2-hydroxyethyl)-4-methyl-2-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]imino-1,3-thiazol-5-yl]ethanone?
The InChIKey is YRVBLNPQFUNXLI-XLNRJJMWSA-N. The full InChI is InChI=1S/C18H17F3N4O2S/c1-11-16(12(2)27)28-17(24(11)9-10-26)22-13-3-5-14(6-4-13)25-8-7-15(23-25)18(19,20)21/h3-8,26H,9-10H2,1-2H3/b22-17-.
What are the key properties of 1-[3-(2-hydroxyethyl)-4-methyl-2-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]imino-1,3-thiazol-5-yl]ethanone?
1-[3-(2-hydroxyethyl)-4-methyl-2-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]imino-1,3-thiazol-5-yl]ethanone has a molecular weight of 410.42 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxyethyl)-4-methyl-2-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]imino-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 25271472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).