2-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C20H15N2O3S- — CID 135765922

IUPAC2-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCC(/C=C1\S/C(=N/c2ccccc2C(=O)[O-])NC1=O)=C\c1ccccc1
InChIInChI=1S/C20H16N2O3S/c1-13(11-14-7-3-2-4-8-14)12-17-18(23)22-20(26-17)21-16-10-6-5-9-15(16)19(24)25/h2-12H,1H3,(H,24,25)(H,21,22,23)/p-1/b13-11+,17-12-
InChIKeyFEGWIGQHJIKJDF-YMGXUNRSSA-M
MW363.42 g/mol
LogP2.89
Rot. Bonds4

About 2-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

2-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 135765922) has the molecular formula C20H15N2O3S- and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Name2-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID135765922
Molecular FormulaC20H15N2O3S-
Molecular Weight363.42 g/mol
Exact Mass363.08
IUPAC Name2-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCC(/C=C1\S/C(=N/c2ccccc2C(=O)[O-])NC1=O)=C\c1ccccc1
InChIInChI=1S/C20H16N2O3S/c1-13(11-14-7-3-2-4-8-14)12-17-18(23)22-20(26-17)21-16-10-6-5-9-15(16)19(24)25/h2-12H,1H3,(H,24,25)(H,21,22,23)/p-1/b13-11+,17-12-
InChIKeyFEGWIGQHJIKJDF-YMGXUNRSSA-M
XLogP2.89
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-(2-methylphenyl)imino-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one
CID 135518502
(5E)-2-(2,3-dichlorophenyl)imino-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one
CID 135539299
2-(2,6-dimethylphenyl)imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one
CID 136577102
N-[4-[[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 135483244
(5Z)-2-(2,4-dimethylphenyl)imino-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one
CID 135500988
2-[[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135594472
2-[[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135765879
3-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948626
2-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135765930
2-[4-(diethylamino)phenyl]imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one
CID 135523342
2-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135765870
2-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135718421

Frequently Asked Questions

What is the IUPAC name of 2-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of 2-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 135765922) is 2-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for 2-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for 2-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CC(/C=C1\S/C(=N/c2ccccc2C(=O)[O-])NC1=O)=C\c1ccccc1.
What is the InChIKey of 2-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is FEGWIGQHJIKJDF-YMGXUNRSSA-M. The full InChI is InChI=1S/C20H16N2O3S/c1-13(11-14-7-3-2-4-8-14)12-17-18(23)22-20(26-17)21-16-10-6-5-9-15(16)19(24)25/h2-12H,1H3,(H,24,25)(H,21,22,23)/p-1/b13-11+,17-12-.
What are the key properties of 2-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
2-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 363.42 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 135765922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).