2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one

C13H17F3N2OS — CID 135989252

IUPAC2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one
SMILESCC1(CC(F)(F)F)S/C(=N\C23CCC(CC2)C3)NC1=O
InChIInChI=1S/C13H17F3N2OS/c1-11(7-13(14,15)16)9(19)17-10(20-11)18-12-4-2-8(6-12)3-5-12/h8H,2-7H2,1H3,(H,17,18,19)
InChIKeyVWPWFJPWCRNVST-UHFFFAOYSA-N
MW306.35 g/mol
LogP3.25
Rot. Bonds2

About 2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one

2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one (PubChem CID 135989252) has the molecular formula C13H17F3N2OS and a molecular weight of 306.35 g/mol. Its IUPAC name is 2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one
PubChem CID135989252
Molecular FormulaC13H17F3N2OS
Molecular Weight306.35 g/mol
Exact Mass306.10
IUPAC Name2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one
SMILESCC1(CC(F)(F)F)S/C(=N\C23CCC(CC2)C3)NC1=O
InChIInChI=1S/C13H17F3N2OS/c1-11(7-13(14,15)16)9(19)17-10(20-11)18-12-4-2-8(6-12)3-5-12/h8H,2-7H2,1H3,(H,17,18,19)
InChIKeyVWPWFJPWCRNVST-UHFFFAOYSA-N
XLogP3.25
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 53.25
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-{Bicyclo[2.2.1]heptan-1-ylamino}-5-ethyl-5-methyl-4,5-dihydro-1,3-thiazol-4-one
CID 135783325
2-{Bicyclo[2.2.1]heptan-1-ylamino}-5-methyl-5-propyl-4,5-dihydro-1,3-thiazol-4-one
CID 135783326
5-Ethyl-5-methyl-2-(7-norbornylamino)-1,3-thiazol-4(5H)-one
CID 135783327
(5S)-2-[[(1R,2S,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one
CID 135989047
2-[(5,5-Difluoro-2-bicyclo[2.2.1]heptanyl)imino]-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135989062
(5R)-5-methyl-5-propyl-2-[4-(trifluoromethyl)cyclohexyl]imino-1,3-thiazolidin-4-one
CID 135989101
2-(Bicyclo[2.2.1]heptan-2-ylamino)-5-methyl-5-(trifluoromethyl)thiazol-4(5H)-one
CID 135989122
(5R)-2-[[(1R,2R,4R)-5,5-difluoro-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135989140
(5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one
CID 135989144
(5S)-5-methyl-5-propyl-2-[4-(trifluoromethyl)cyclohexyl]imino-1,3-thiazolidin-4-one
CID 135989197
(5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-5-(trifluoromethyl)-1,3-thiazolidin-4-one
CID 135989236
(5R)-5-methyl-5-propan-2-yl-2-[4-(trifluoromethyl)cyclohexyl]imino-1,3-thiazolidin-4-one
CID 135989254

Frequently Asked Questions

What is the IUPAC name of 2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one (CID 135989252) is 2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one is CC1(CC(F)(F)F)S/C(=N\C23CCC(CC2)C3)NC1=O.
What is the InChIKey of 2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one?
The InChIKey is VWPWFJPWCRNVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2OS/c1-11(7-13(14,15)16)9(19)17-10(20-11)18-12-4-2-8(6-12)3-5-12/h8H,2-7H2,1H3,(H,17,18,19).
What are the key properties of 2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one?
2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one has a molecular weight of 306.35 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(2,2,2-trifluoroethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).