methyl (2Z)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate

C14H14N2O2S — CID 15317204

IUPACmethyl (2Z)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate
SMILESCOC(=O)/C(C#N)=C1\SCCN1Cc1ccccc1
InChIInChI=1S/C14H14N2O2S/c1-18-14(17)12(9-15)13-16(7-8-19-13)10-11-5-3-2-4-6-11/h2-6H,7-8,10H2,1H3/b13-12-
InChIKeyMTWKYZXVFUNOBI-SEYXRHQNSA-N
MW274.35 g/mol
LogP2.14
Rot. Bonds3

About methyl (2Z)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate

methyl (2Z)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate (PubChem CID 15317204) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is methyl (2Z)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate.

Molecular Properties

Compound Namemethyl (2Z)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate
PubChem CID15317204
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Namemethyl (2Z)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate
SMILESCOC(=O)/C(C#N)=C1\SCCN1Cc1ccccc1
InChIInChI=1S/C14H14N2O2S/c1-18-14(17)12(9-15)13-16(7-8-19-13)10-11-5-3-2-4-6-11/h2-6H,7-8,10H2,1H3/b13-12-
InChIKeyMTWKYZXVFUNOBI-SEYXRHQNSA-N
XLogP2.14
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-benzyl-1,3-thiazolidin-2-ylidene)cyanamide
CID 14306192
methyl (2Z)-2-cyano-2-[4-oxo-3-(4-phenoxyphenyl)-1,3-thiazolidin-2-ylidene]acetate
CID 144675323
dimethyl 2-(3-phenyl-1,3-thiazolidin-2-ylidene)propanedioate
CID 139057456
dimethyl 2-[4-(1-cyano-2-oxo-2-phenylmethoxyethylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 102242689
Methyl cyano(dibenzyl-lambda~4~-selanylidene)acetate
CID 71444569
methyl 4-[(2-imino-1,3-thiazolidin-3-yl)methyl]benzoate;hydrobromide
CID 18558732
methyl 2-[3-(2-chloro-4-pyridinyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
CID 123817096
methyl (2S,3S)-1-benzyl-3-hydroxypyrrolidine-2-carboxylate
CID 57385727
N,4-dibenzyl-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 6622632
2-phenoxyethyl 2-[1-[(4-chlorophenyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate
CID 141264353
ethyl (E)-3-[(1-benzylpiperidin-4-yl)amino]-2-cyanoprop-2-enoate
CID 2797843
cyano 2-(1-benzylpiperidin-4-ylidene)butanoate
CID 91604536

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate?
The IUPAC name of methyl (2Z)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate (CID 15317204) is methyl (2Z)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate.
What is the SMILES notation for methyl (2Z)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate?
The canonical SMILES for methyl (2Z)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate is COC(=O)/C(C#N)=C1\SCCN1Cc1ccccc1.
What is the InChIKey of methyl (2Z)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate?
The InChIKey is MTWKYZXVFUNOBI-SEYXRHQNSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-18-14(17)12(9-15)13-16(7-8-19-13)10-11-5-3-2-4-6-11/h2-6H,7-8,10H2,1H3/b13-12-.
What are the key properties of methyl (2Z)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate?
methyl (2Z)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate has a molecular weight of 274.35 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(3-benzyl-1,3-thiazolidin-2-ylidene)-2-cyanoacetate is sourced from PubChem (CID 15317204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).