methyl (2E)-2-[(2E)-3-benzyl-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C15H12N2O3S — CID 177402626

IUPACmethyl (2E)-2-[(2E)-3-benzyl-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=c1/s/c(=C/C#N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C15H12N2O3S/c1-20-14(18)9-12-15(19)17(13(21-12)7-8-16)10-11-5-3-2-4-6-11/h2-7,9H,10H2,1H3/b12-9+,13-7+
InChIKeyDHGMVFOQCDDWRK-VISQASBUSA-N
MW300.34 g/mol
LogP0.22
Rot. Bonds3

About methyl (2E)-2-[(2E)-3-benzyl-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[(2E)-3-benzyl-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 177402626) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is methyl (2E)-2-[(2E)-3-benzyl-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2E)-3-benzyl-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID177402626
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Namemethyl (2E)-2-[(2E)-3-benzyl-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=c1/s/c(=C/C#N)n(Cc2ccccc2)c1=O
InChIInChI=1S/C15H12N2O3S/c1-20-14(18)9-12-15(19)17(13(21-12)7-8-16)10-11-5-3-2-4-6-11/h2-7,9H,10H2,1H3/b12-9+,13-7+
InChIKeyDHGMVFOQCDDWRK-VISQASBUSA-N
XLogP0.22
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2E)-2-[(2E)-3-benzyl-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate with MolForge

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Related Compounds

(2Z)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenacyl-1,3-thiazolidin-2-ylidene]acetonitrile
CID 2465949
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CID 944275
ethyl (2E)-2-cyano-2-[(5Z)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetate
CID 7005958
methyl (2E)-2-[(2E)-2-(2-anilino-1-cyano-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]acetate
CID 1194124
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CID 154831058
methyl (2Z)-2-[5-amino-8-(benzylcarbamoyl)-6-cyano-7-(4-fluorophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-ylidene]acetate
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methyl (2Z)-2-(3-benzyl-2,5-dioxo-1-phenylimidazolidin-4-ylidene)acetate
CID 70627079
2-[3-benzyl-5-[(2-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-methylacetamide
CID 71902406
ethyl (2Z)-5-amino-7-(2-chlorophenyl)-6-cyano-2-(2-methoxy-2-oxoethylidene)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate;methane
CID 53277702
benzyl (2Z)-2-[(5Z)-5-(ethoxymethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 71213938
methyl 2-(3-benzyl-2,4-dioxopteridin-1-yl)acetate
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methyl 3-amino-1-benzyl-4-cyano-5-methylpyrrole-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2E)-3-benzyl-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2E)-3-benzyl-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 177402626) is methyl (2E)-2-[(2E)-3-benzyl-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2E)-3-benzyl-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2E)-3-benzyl-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=c1/s/c(=C/C#N)n(Cc2ccccc2)c1=O.
What is the InChIKey of methyl (2E)-2-[(2E)-3-benzyl-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is DHGMVFOQCDDWRK-VISQASBUSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-20-14(18)9-12-15(19)17(13(21-12)7-8-16)10-11-5-3-2-4-6-11/h2-7,9H,10H2,1H3/b12-9+,13-7+.
What are the key properties of methyl (2E)-2-[(2E)-3-benzyl-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[(2E)-3-benzyl-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 300.34 g/mol, XLogP of 0.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2E)-3-benzyl-2-(cyanomethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 177402626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).