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

C17H11NO7S — CID 126130199

IUPAC4-[5-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)C1=O
InChIInChI=1S/C17H11NO7S/c19-14(20)8-18-15(21)13(26-17(18)24)7-11-5-6-12(25-11)9-1-3-10(4-2-9)16(22)23/h1-7H,8H2,(H,19,20)(H,22,23)/b13-7+
InChIKeyIVYRDHKWRWRVMJ-NTUHNPAUSA-N
MW373.34 g/mol
LogP2.77
Rot. Bonds5

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

4-[5-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126130199) has the molecular formula C17H11NO7S and a molecular weight of 373.34 g/mol. Its IUPAC name is 4-[5-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID126130199
Molecular FormulaC17H11NO7S
Molecular Weight373.34 g/mol
Exact Mass373.03
IUPAC Name4-[5-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)C1=O
InChIInChI=1S/C17H11NO7S/c19-14(20)8-18-15(21)13(26-17(18)24)7-11-5-6-12(25-11)9-1-3-10(4-2-9)16(22)23/h1-7H,8H2,(H,19,20)(H,22,23)/b13-7+
InChIKeyIVYRDHKWRWRVMJ-NTUHNPAUSA-N
XLogP2.77
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[5-[(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 1210485
4-[5-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126130704
methyl 2-[5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 75337201
4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 11719044
2-[(5Z)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 6281902
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
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643523
methyl 4-[5-[(E)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 126206987
3-[(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid
CID 11246917
N-(4-bromophenyl)-2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126165977
propan-2-yl 2-[(5E)-2,4-dioxo-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 5455300

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 126130199) is 4-[5-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is O=C(O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)C1=O.
What is the InChIKey of 4-[5-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is IVYRDHKWRWRVMJ-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H11NO7S/c19-14(20)8-18-15(21)13(26-17(18)24)7-11-5-6-12(25-11)9-1-3-10(4-2-9)16(22)23/h1-7H,8H2,(H,19,20)(H,22,23)/b13-7+.
What are the key properties of 4-[5-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
4-[5-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 373.34 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126130199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).