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

C13H20N2OS — CID 135783325

IUPAC2-(1-bicyclo[2.2.1]heptanylimino)-5-ethyl-5-methyl-1,3-thiazolidin-4-one
SMILESCCC1(C)S/C(=N\C23CCC(CC2)C3)NC1=O
InChIInChI=1S/C13H20N2OS/c1-3-12(2)10(16)14-11(17-12)15-13-6-4-9(8-13)5-7-13/h9H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyGJACSEPSTCDTAA-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.71
Rot. Bonds2

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

2-(1-bicyclo[2.2.1]heptanylimino)-5-ethyl-5-methyl-1,3-thiazolidin-4-one (PubChem CID 135783325) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-(1-bicyclo[2.2.1]heptanylimino)-5-ethyl-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(1-bicyclo[2.2.1]heptanylimino)-5-ethyl-5-methyl-1,3-thiazolidin-4-one
PubChem CID135783325
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-(1-bicyclo[2.2.1]heptanylimino)-5-ethyl-5-methyl-1,3-thiazolidin-4-one
SMILESCCC1(C)S/C(=N\C23CCC(CC2)C3)NC1=O
InChIInChI=1S/C13H20N2OS/c1-3-12(2)10(16)14-11(17-12)15-13-6-4-9(8-13)5-7-13/h9H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyGJACSEPSTCDTAA-UHFFFAOYSA-N
XLogP2.71
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.71
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

Amg-221
CID 135565424
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
2-{Bicyclo[2.2.1]heptan-7-ylamino}-5-methyl-5-propyl-4,5-dihydro-1,3-thiazol-4-one
CID 135783328
5-Ethyl-5-methyl-2-{tricyclo[3.3.1.0^{3,7}]nonan-3-ylamino}-4,5-dihydro-1,3-thiazol-4-one
CID 135783329
5,5-Diethyl-2-{tricyclo[3.3.1.0^{3,7}]nonan-3-ylamino}-4,5-dihydro-1,3-thiazol-4-one
CID 135783334
(5S)-2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135890088
(R,S)-2-((+/-)-exo-Bicyclo[2.2.1]heptan-2-ylamino)-5-isopropyl-5-methylthiazol-4(5H)-one
CID 135890089
(S)-2-((1R,2R,4S)-Bicyclo[2.2.1]heptan-2-ylamino)-5-isopropyl-5-methylthiazol-4(5H)-one
CID 135890090
(R)-2-((1S,2S,4R)-Bicyclo[2.2.1]heptan-2-ylamino)-5-isopropyl-5-methylthiazol-4(5H)-one
CID 135890091
(R)-2-((1R,2R,4S)-Bicyclo[2.2.1]heptan-2-ylamino)-5-isopropyl-5-methylthiazol-4(5H)-one
CID 135890092
2-(bicyclo[2.2.1]hept-2-ylamino)-5-isopropyl-1,3-thiazol-4(5H)-one
CID 135989846

Frequently Asked Questions

What is the IUPAC name of 2-(1-bicyclo[2.2.1]heptanylimino)-5-ethyl-5-methyl-1,3-thiazolidin-4-one?
The IUPAC name of 2-(1-bicyclo[2.2.1]heptanylimino)-5-ethyl-5-methyl-1,3-thiazolidin-4-one (CID 135783325) is 2-(1-bicyclo[2.2.1]heptanylimino)-5-ethyl-5-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(1-bicyclo[2.2.1]heptanylimino)-5-ethyl-5-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(1-bicyclo[2.2.1]heptanylimino)-5-ethyl-5-methyl-1,3-thiazolidin-4-one is CCC1(C)S/C(=N\C23CCC(CC2)C3)NC1=O.
What is the InChIKey of 2-(1-bicyclo[2.2.1]heptanylimino)-5-ethyl-5-methyl-1,3-thiazolidin-4-one?
The InChIKey is GJACSEPSTCDTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-3-12(2)10(16)14-11(17-12)15-13-6-4-9(8-13)5-7-13/h9H,3-8H2,1-2H3,(H,14,15,16).
What are the key properties of 2-(1-bicyclo[2.2.1]heptanylimino)-5-ethyl-5-methyl-1,3-thiazolidin-4-one?
2-(1-bicyclo[2.2.1]heptanylimino)-5-ethyl-5-methyl-1,3-thiazolidin-4-one has a molecular weight of 252.38 g/mol, XLogP of 2.71, 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-ethyl-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 135783325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).