3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]benzoic acid

C20H15NO4S — CID 6205032

IUPAC3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]benzoic acid
SMILESCC(=C\c1ccccc1)/C=C1/SC(=O)N(c2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C20H15NO4S/c1-13(10-14-6-3-2-4-7-14)11-17-18(22)21(20(25)26-17)16-9-5-8-15(12-16)19(23)24/h2-12H,1H3,(H,23,24)/b13-10+,17-11+
InChIKeyYFNIPUJYZVXQHD-YAXRHUFXSA-N
MW365.41 g/mol
LogP4.57
Rot. Bonds4

About 3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]benzoic acid

3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 6205032) has the molecular formula C20H15NO4S and a molecular weight of 365.41 g/mol. Its IUPAC name is 3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]benzoic acid
PubChem CID6205032
Molecular FormulaC20H15NO4S
Molecular Weight365.41 g/mol
Exact Mass365.07
IUPAC Name3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]benzoic acid
SMILESCC(=C\c1ccccc1)/C=C1/SC(=O)N(c2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C20H15NO4S/c1-13(10-14-6-3-2-4-7-14)11-17-18(22)21(20(25)26-17)16-9-5-8-15(12-16)19(23)24/h2-12H,1H3,(H,23,24)/b13-10+,17-11+
InChIKeyYFNIPUJYZVXQHD-YAXRHUFXSA-N
XLogP4.57
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1350390
3-(4-chlorophenyl)-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidine-2,4-dione
CID 2860879
4-methyl-3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4515222
(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 18836782
(5Z)-3-(2-ethylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
CID 18836957
(5Z)-5-[(Z)-2-bromo-3-phenylprop-2-enylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1232834
(5Z)-2-imino-3-(3-methylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one
CID 16633228
(5Z)-3-cyclohexa-1,5-dien-1-yl-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
CID 34063905
2-hydroxy-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4762332
(5Z)-3-(2,6-dimethylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838989
3-[5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4761979
3-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948626

Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]benzoic acid?
The IUPAC name of 3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]benzoic acid (CID 6205032) is 3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]benzoic acid is CC(=C\c1ccccc1)/C=C1/SC(=O)N(c2cccc(C(=O)O)c2)C1=O.
What is the InChIKey of 3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]benzoic acid?
The InChIKey is YFNIPUJYZVXQHD-YAXRHUFXSA-N. The full InChI is InChI=1S/C20H15NO4S/c1-13(10-14-6-3-2-4-7-14)11-17-18(22)21(20(25)26-17)16-9-5-8-15(12-16)19(23)24/h2-12H,1H3,(H,23,24)/b13-10+,17-11+.
What are the key properties of 3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]benzoic acid?
3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 365.41 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 6205032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).