4-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzoic acid

C20H15NO4S — CID 123182239

IUPAC4-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzoic acid
SMILESC=CCN1C(=O)SC(=Cc2cccc(-c3ccc(C(=O)O)cc3)c2)C1=O
InChIInChI=1S/C20H15NO4S/c1-2-10-21-18(22)17(26-20(21)25)12-13-4-3-5-16(11-13)14-6-8-15(9-7-14)19(23)24/h2-9,11-12H,1,10H2,(H,23,24)
InChIKeyCPPMZJICCGZOSI-UHFFFAOYSA-N
MW365.41 g/mol
LogP4.27
Rot. Bonds5

About 4-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzoic acid

4-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzoic acid (PubChem CID 123182239) has the molecular formula C20H15NO4S and a molecular weight of 365.41 g/mol. Its IUPAC name is 4-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzoic acid
PubChem CID123182239
Molecular FormulaC20H15NO4S
Molecular Weight365.41 g/mol
Exact Mass365.07
IUPAC Name4-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzoic acid
SMILESC=CCN1C(=O)SC(=Cc2cccc(-c3ccc(C(=O)O)cc3)c2)C1=O
InChIInChI=1S/C20H15NO4S/c1-2-10-21-18(22)17(26-20(21)25)12-13-4-3-5-16(11-13)14-6-8-15(9-7-14)19(23)24/h2-9,11-12H,1,10H2,(H,23,24)
InChIKeyCPPMZJICCGZOSI-UHFFFAOYSA-N
XLogP4.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]benzoic acid
CID 87410026
4-[5-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 1210485
(5E)-5-[(3-chlorophenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione
CID 10071546
(5E)-5-[(3-fluorophenyl)methylidene]-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1,3-thiazolidine-2,4-dione
CID 10251395
4-[[4-[(Z)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 1210431
(5Z)-5-[[4-(4-methylphenyl)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 88888187
3-[[2-chloro-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126098780
(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 88888294
4-[(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 4515630
3-phenacyl-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4005889
3-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846389
6-[(5Z)-4-oxo-5-[(3-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58642096

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzoic acid?
The IUPAC name of 4-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzoic acid (CID 123182239) is 4-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzoic acid is C=CCN1C(=O)SC(=Cc2cccc(-c3ccc(C(=O)O)cc3)c2)C1=O.
What is the InChIKey of 4-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzoic acid?
The InChIKey is CPPMZJICCGZOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4S/c1-2-10-21-18(22)17(26-20(21)25)12-13-4-3-5-16(11-13)14-6-8-15(9-7-14)19(23)24/h2-9,11-12H,1,10H2,(H,23,24).
What are the key properties of 4-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzoic acid?
4-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzoic acid has a molecular weight of 365.41 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzoic acid is sourced from PubChem (CID 123182239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).