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

C14H21F3N2OS — CID 135989665

IUPAC2-cyclooctylimino-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one
SMILESCC1(CC(F)(F)F)S/C(=N/C2CCCCCCC2)NC1=O
InChIInChI=1S/C14H21F3N2OS/c1-13(9-14(15,16)17)11(20)19-12(21-13)18-10-7-5-3-2-4-6-8-10/h10H,2-9H2,1H3,(H,18,19,20)
InChIKeyTYZJRFSRICGASM-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.03
Rot. Bonds2

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

2-cyclooctylimino-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one (PubChem CID 135989665) has the molecular formula C14H21F3N2OS and a molecular weight of 322.40 g/mol. Its IUPAC name is 2-cyclooctylimino-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-cyclooctylimino-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one
PubChem CID135989665
Molecular FormulaC14H21F3N2OS
Molecular Weight322.40 g/mol
Exact Mass322.13
IUPAC Name2-cyclooctylimino-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one
SMILESCC1(CC(F)(F)F)S/C(=N/C2CCCCCCC2)NC1=O
InChIInChI=1S/C14H21F3N2OS/c1-13(9-14(15,16)17)11(20)19-12(21-13)18-10-7-5-3-2-4-6-8-10/h10H,2-9H2,1H3,(H,18,19,20)
InChIKeyTYZJRFSRICGASM-UHFFFAOYSA-N
XLogP4.03
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Cyclohexylamino)-5-ethyl-5-methyl-4,5-dihydro-1,3-thiazol-4-one
CID 135783315
2-(Cycloheptylamino)-5-ethyl-5-methyl-4,5-dihydro-1,3-thiazol-4-one
CID 135783319
2-(Cyclooctylamino)-5-ethyl-5-methyl-4,5-dihydro-1,3-thiazol-4-one
CID 135783321
2-(Cyclooctylamino)-5-methyl-5-propyl-4,5-dihydro-1,3-thiazol-4-one
CID 135783322
2-(Cyclooctylamino)-5,5-diethyl-4,5-dihydro-1,3-thiazol-4-one
CID 135783333
(5S)-2-(Cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one
CID 135566419
(5R)-5-methyl-5-propyl-2-[4-(trifluoromethyl)cyclohexyl]imino-1,3-thiazolidin-4-one
CID 135989101
(5S)-5-methyl-5-propyl-2-[4-(trifluoromethyl)cyclohexyl]imino-1,3-thiazolidin-4-one
CID 135989197
2-(5,5-Difluorocyclooctyl)imino-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135989226
2-Cycloheptylimino-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one
CID 135989251
(5R)-5-methyl-5-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]imino-1,3-thiazolidin-4-one
CID 135989254
(5S)-5-methyl-5-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]imino-1,3-thiazolidin-4-one
CID 135989419

Frequently Asked Questions

What is the IUPAC name of 2-cyclooctylimino-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-cyclooctylimino-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one (CID 135989665) is 2-cyclooctylimino-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-cyclooctylimino-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-cyclooctylimino-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one is CC1(CC(F)(F)F)S/C(=N/C2CCCCCCC2)NC1=O.
What is the InChIKey of 2-cyclooctylimino-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one?
The InChIKey is TYZJRFSRICGASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2OS/c1-13(9-14(15,16)17)11(20)19-12(21-13)18-10-7-5-3-2-4-6-8-10/h10H,2-9H2,1H3,(H,18,19,20).
What are the key properties of 2-cyclooctylimino-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one?
2-cyclooctylimino-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one has a molecular weight of 322.40 g/mol, XLogP of 4.03, 2 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-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).