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

C18H13NO5S — CID 1210485

IUPAC4-[5-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILESC=CCN1C(=O)SC(=Cc2ccc(-c3ccc(C(=O)O)cc3)o2)C1=O
InChIInChI=1S/C18H13NO5S/c1-2-9-19-16(20)15(25-18(19)23)10-13-7-8-14(24-13)11-3-5-12(6-4-11)17(21)22/h2-8,10H,1,9H2,(H,21,22)
InChIKeyKLYOBAKCMUGBSF-UHFFFAOYSA-N
MW355.37 g/mol
LogP3.87
Rot. Bonds5

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

4-[5-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 1210485) has the molecular formula C18H13NO5S and a molecular weight of 355.37 g/mol. Its IUPAC name is 4-[5-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID1210485
Molecular FormulaC18H13NO5S
Molecular Weight355.37 g/mol
Exact Mass355.05
IUPAC Name4-[5-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILESC=CCN1C(=O)SC(=Cc2ccc(-c3ccc(C(=O)O)cc3)o2)C1=O
InChIInChI=1S/C18H13NO5S/c1-2-9-19-16(20)15(25-18(19)23)10-13-7-8-14(24-13)11-3-5-12(6-4-11)17(21)22/h2-8,10H,1,9H2,(H,21,22)
InChIKeyKLYOBAKCMUGBSF-UHFFFAOYSA-N
XLogP3.87
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[5-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126130199
4-[5-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126130704
(5Z)-5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 88888343
(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 2177669
N-hydroxy-4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzamide
CID 23643563
4-[3-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenyl]benzoic acid
CID 123182239
methyl 2-[5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 75337201
ethyl 4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 1252517
4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 11719044
5-[(5-methylfuran-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 2929956
4-[5-[[3-[(3,4-dimethylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 135187285
(5E)-3-ethyl-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2187903

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid (CID 1210485) is 4-[5-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid is C=CCN1C(=O)SC(=Cc2ccc(-c3ccc(C(=O)O)cc3)o2)C1=O.
What is the InChIKey of 4-[5-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is KLYOBAKCMUGBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO5S/c1-2-9-19-16(20)15(25-18(19)23)10-13-7-8-14(24-13)11-3-5-12(6-4-11)17(21)22/h2-8,10H,1,9H2,(H,21,22).
What are the key properties of 4-[5-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
4-[5-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 355.37 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 1210485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).