ethyl 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-1,4-dioxo-1,3-thiazolidine-5-carboxylate

C13H18N2O4S — CID 135989795

IUPACethyl 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-1,4-dioxo-1,3-thiazolidine-5-carboxylate
SMILESCCOC(=O)C1C(=O)N/C(=N/[C@H]2C[C@@H]3CC[C@H]2C3)S1=O
InChIInChI=1S/C13H18N2O4S/c1-2-19-12(17)10-11(16)15-13(20(10)18)14-9-6-7-3-4-8(9)5-7/h7-10H,2-6H2,1H3,(H,14,15,16)/t7-,8+,9+,10?,20?/m1/s1
InChIKeyPLEGJYIWPPMHGC-AKNGCWCSSA-N
MW298.36 g/mol
LogP0.34
Rot. Bonds3

About ethyl 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-1,4-dioxo-1,3-thiazolidine-5-carboxylate

ethyl 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-1,4-dioxo-1,3-thiazolidine-5-carboxylate (PubChem CID 135989795) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is ethyl 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-1,4-dioxo-1,3-thiazolidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-1,4-dioxo-1,3-thiazolidine-5-carboxylate
PubChem CID135989795
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Nameethyl 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-1,4-dioxo-1,3-thiazolidine-5-carboxylate
SMILESCCOC(=O)C1C(=O)N/C(=N/[C@H]2C[C@@H]3CC[C@H]2C3)S1=O
InChIInChI=1S/C13H18N2O4S/c1-2-19-12(17)10-11(16)15-13(20(10)18)14-9-6-7-3-4-8(9)5-7/h7-10H,2-6H2,1H3,(H,14,15,16)/t7-,8+,9+,10?,20?/m1/s1
InChIKeyPLEGJYIWPPMHGC-AKNGCWCSSA-N
XLogP0.34
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-1,4-dioxo-1,3-thiazolidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethenyl 2-[[(1S,2S)-2-bicyclo[2.2.1]heptanyl]imino]-4-oxo-1,3-thiazolidine-5-carboxylate
CID 143468153
(5S)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one;(5R)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one
CID 158700064
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-tert-butyl-1,3-thiazolidin-4-one
CID 135989484
ethyl 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanoate
CID 98287617
ethyl (1R,2R)-1,5-dioxothiane-2-carboxylate
CID 124676772
ethyl (1S,4S,8R)-5-oxotricyclo[4.3.1.13,8]undecane-4-carboxylate
CID 95735382
ethyl 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10655027
2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one
CID 136503065
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-1,4-dioxo-1,3-thiazolidine-5-carboxylate?
The IUPAC name of ethyl 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-1,4-dioxo-1,3-thiazolidine-5-carboxylate (CID 135989795) is ethyl 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-1,4-dioxo-1,3-thiazolidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-1,4-dioxo-1,3-thiazolidine-5-carboxylate?
The canonical SMILES for ethyl 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-1,4-dioxo-1,3-thiazolidine-5-carboxylate is CCOC(=O)C1C(=O)N/C(=N/[C@H]2C[C@@H]3CC[C@H]2C3)S1=O.
What is the InChIKey of ethyl 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-1,4-dioxo-1,3-thiazolidine-5-carboxylate?
The InChIKey is PLEGJYIWPPMHGC-AKNGCWCSSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-2-19-12(17)10-11(16)15-13(20(10)18)14-9-6-7-3-4-8(9)5-7/h7-10H,2-6H2,1H3,(H,14,15,16)/t7-,8+,9+,10?,20?/m1/s1.
What are the key properties of ethyl 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-1,4-dioxo-1,3-thiazolidine-5-carboxylate?
ethyl 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-1,4-dioxo-1,3-thiazolidine-5-carboxylate has a molecular weight of 298.36 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-1,4-dioxo-1,3-thiazolidine-5-carboxylate is sourced from PubChem (CID 135989795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).