1-[4-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazolidin-5-yl]ethanone;ethane;molecular hydrogen

C17H24F3NOS — CID 171095884

IUPAC1-[4-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazolidin-5-yl]ethanone;ethane;molecular hydrogen
SMILESCC.CC(=O)C1SNC(c2cccc(C(F)(F)F)c2)C1C1CC1.[H][H]
InChIInChI=1S/C15H16F3NOS.C2H6.H2/c1-8(20)14-12(9-5-6-9)13(19-21-14)10-3-2-4-11(7-10)15(16,17)18;1-2;/h2-4,7,9,12-14,19H,5-6H2,1H3;1-2H3;1H
InChIKeyZCXVHPOHXLBZFA-UHFFFAOYSA-N
MW347.45 g/mol
LogP5.25
Rot. Bonds3

About 1-[4-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazolidin-5-yl]ethanone;ethane;molecular hydrogen

1-[4-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazolidin-5-yl]ethanone;ethane;molecular hydrogen (PubChem CID 171095884) has the molecular formula C17H24F3NOS and a molecular weight of 347.45 g/mol. Its IUPAC name is 1-[4-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazolidin-5-yl]ethanone;ethane;molecular hydrogen.

Molecular Properties

Compound Name1-[4-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazolidin-5-yl]ethanone;ethane;molecular hydrogen
PubChem CID171095884
Molecular FormulaC17H24F3NOS
Molecular Weight347.45 g/mol
Exact Mass347.15
IUPAC Name1-[4-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazolidin-5-yl]ethanone;ethane;molecular hydrogen
SMILESCC.CC(=O)C1SNC(c2cccc(C(F)(F)F)c2)C1C1CC1.[H][H]
InChIInChI=1S/C15H16F3NOS.C2H6.H2/c1-8(20)14-12(9-5-6-9)13(19-21-14)10-3-2-4-11(7-10)15(16,17)18;1-2;/h2-4,7,9,12-14,19H,5-6H2,1H3;1-2H3;1H
InChIKeyZCXVHPOHXLBZFA-UHFFFAOYSA-N
XLogP5.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.45
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-acetyl-1-ethyl-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 73324828
5-acetyl-1-(2-methoxyethyl)-6-methyl-4-[3-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 73324818
(1S,2R,10R,11R,12S)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 124772879
(1S,2S,10R,11R,12R)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 11880039
(1R,2R,10S,11S,12S)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 99736537
1-cyclobutyl-3-(trifluoromethyl)benzene
CID 67441515
(1S,2S,10R,11R,12R)-10-[3-(trifluoromethyl)phenyl]-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-7-carboxylate
CID 11906507
1-cyclopropyl-3-(trifluoromethyl)benzene
CID 12509713
(1S,2S,4S,5S)-N-[3-(trifluoromethyl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 6922380
[2-[3-(trifluoromethyl)phenyl]piperidin-4-yl] acetate
CID 174645067
cyclopropyl-[(2S)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-3-yl]methanone
CID 7364657
9,9-dimethyl-6-[3-(trifluoromethyl)phenyl]-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 4086661

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazolidin-5-yl]ethanone;ethane;molecular hydrogen?
The IUPAC name of 1-[4-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazolidin-5-yl]ethanone;ethane;molecular hydrogen (CID 171095884) is 1-[4-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazolidin-5-yl]ethanone;ethane;molecular hydrogen.
What is the SMILES notation for 1-[4-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazolidin-5-yl]ethanone;ethane;molecular hydrogen?
The canonical SMILES for 1-[4-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazolidin-5-yl]ethanone;ethane;molecular hydrogen is CC.CC(=O)C1SNC(c2cccc(C(F)(F)F)c2)C1C1CC1.[H][H].
What is the InChIKey of 1-[4-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazolidin-5-yl]ethanone;ethane;molecular hydrogen?
The InChIKey is ZCXVHPOHXLBZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NOS.C2H6.H2/c1-8(20)14-12(9-5-6-9)13(19-21-14)10-3-2-4-11(7-10)15(16,17)18;1-2;/h2-4,7,9,12-14,19H,5-6H2,1H3;1-2H3;1H.
What are the key properties of 1-[4-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazolidin-5-yl]ethanone;ethane;molecular hydrogen?
1-[4-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazolidin-5-yl]ethanone;ethane;molecular hydrogen has a molecular weight of 347.45 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyclopropyl-3-[3-(trifluoromethyl)phenyl]-1,2-thiazolidin-5-yl]ethanone;ethane;molecular hydrogen is sourced from PubChem (CID 171095884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).