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

C13H19F3N2OS — CID 135989251

IUPAC2-cycloheptylimino-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one
SMILESCC1(CC(F)(F)F)S/C(=N/C2CCCCCC2)NC1=O
InChIInChI=1S/C13H19F3N2OS/c1-12(8-13(14,15)16)10(19)18-11(20-12)17-9-6-4-2-3-5-7-9/h9H,2-8H2,1H3,(H,17,18,19)
InChIKeyBVIQTQDLLDSWQN-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.64
Rot. Bonds2

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

2-cycloheptylimino-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one (PubChem CID 135989251) has the molecular formula C13H19F3N2OS and a molecular weight of 308.37 g/mol. Its IUPAC name is 2-cycloheptylimino-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-cycloheptylimino-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one
PubChem CID135989251
Molecular FormulaC13H19F3N2OS
Molecular Weight308.37 g/mol
Exact Mass308.12
IUPAC Name2-cycloheptylimino-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one
SMILESCC1(CC(F)(F)F)S/C(=N/C2CCCCCC2)NC1=O
InChIInChI=1S/C13H19F3N2OS/c1-12(8-13(14,15)16)10(19)18-11(20-12)17-9-6-4-2-3-5-7-9/h9H,2-8H2,1H3,(H,17,18,19)
InChIKeyBVIQTQDLLDSWQN-UHFFFAOYSA-N
XLogP3.64
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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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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-(Cycloheptylamino)-5-methyl-5-propyl-4,5-dihydro-1,3-thiazol-4-one
CID 135783320
2-(Cyclooctylamino)-5-ethyl-5-methyl-4,5-dihydro-1,3-thiazol-4-one
CID 135783321
2-(Cyclooctylamino)-5,5-diethyl-4,5-dihydro-1,3-thiazol-4-one
CID 135783333
(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
(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
2-Cyclooctylimino-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one
CID 135989665
2-Cyclooctylimino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one
CID 135989695

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptylimino-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-cycloheptylimino-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one (CID 135989251) is 2-cycloheptylimino-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-cycloheptylimino-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-cycloheptylimino-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one is CC1(CC(F)(F)F)S/C(=N/C2CCCCCC2)NC1=O.
What is the InChIKey of 2-cycloheptylimino-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one?
The InChIKey is BVIQTQDLLDSWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2OS/c1-12(8-13(14,15)16)10(19)18-11(20-12)17-9-6-4-2-3-5-7-9/h9H,2-8H2,1H3,(H,17,18,19).
What are the key properties of 2-cycloheptylimino-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one?
2-cycloheptylimino-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one has a molecular weight of 308.37 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptylimino-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).