2-cyclooctylimino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one

C13H19F3N2OS — CID 135989695

IUPAC2-cyclooctylimino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one
SMILESCC1(C(F)(F)F)S/C(=N/C2CCCCCCC2)NC1=O
InChIInChI=1S/C13H19F3N2OS/c1-12(13(14,15)16)10(19)18-11(20-12)17-9-7-5-3-2-4-6-8-9/h9H,2-8H2,1H3,(H,17,18,19)
InChIKeyYYMCKBFQLIZMRY-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.64
Rot. Bonds1

About 2-cyclooctylimino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one

2-cyclooctylimino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one (PubChem CID 135989695) has the molecular formula C13H19F3N2OS and a molecular weight of 308.37 g/mol. Its IUPAC name is 2-cyclooctylimino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-cyclooctylimino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one
PubChem CID135989695
Molecular FormulaC13H19F3N2OS
Molecular Weight308.37 g/mol
Exact Mass308.12
IUPAC Name2-cyclooctylimino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one
SMILESCC1(C(F)(F)F)S/C(=N/C2CCCCCCC2)NC1=O
InChIInChI=1S/C13H19F3N2OS/c1-12(13(14,15)16)10(19)18-11(20-12)17-9-7-5-3-2-4-6-8-9/h9H,2-8H2,1H3,(H,17,18,19)
InChIKeyYYMCKBFQLIZMRY-UHFFFAOYSA-N
XLogP3.64
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclooctylimino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-cyclooctylimino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one (CID 135989695) is 2-cyclooctylimino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-cyclooctylimino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-cyclooctylimino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one is CC1(C(F)(F)F)S/C(=N/C2CCCCCCC2)NC1=O.
What is the InChIKey of 2-cyclooctylimino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one?
The InChIKey is YYMCKBFQLIZMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2OS/c1-12(13(14,15)16)10(19)18-11(20-12)17-9-7-5-3-2-4-6-8-9/h9H,2-8H2,1H3,(H,17,18,19).
What are the key properties of 2-cyclooctylimino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one?
2-cyclooctylimino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one has a molecular weight of 308.37 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclooctylimino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).