2-[[2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid

C17H12N2O6S — CID 27425141

IUPAC2-[[2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
SMILESO=C(CN1C(=O)S/C(=C\c2ccco2)C1=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C17H12N2O6S/c20-14(18-12-6-2-1-5-11(12)16(22)23)9-19-15(21)13(26-17(19)24)8-10-4-3-7-25-10/h1-8H,9H2,(H,18,20)(H,22,23)/b13-8-
InChIKeyAQYWWEQGXIXSCP-JYRVWZFOSA-N
MW372.36 g/mol
LogP2.65
Rot. Bonds5

About 2-[[2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid

2-[[2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid (PubChem CID 27425141) has the molecular formula C17H12N2O6S and a molecular weight of 372.36 g/mol. Its IUPAC name is 2-[[2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
PubChem CID27425141
Molecular FormulaC17H12N2O6S
Molecular Weight372.36 g/mol
Exact Mass372.04
IUPAC Name2-[[2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
SMILESO=C(CN1C(=O)S/C(=C\c2ccco2)C1=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C17H12N2O6S/c20-14(18-12-6-2-1-5-11(12)16(22)23)9-19-15(21)13(26-17(19)24)8-10-4-3-7-25-10/h1-8H,9H2,(H,18,20)(H,22,23)/b13-8-
InChIKeyAQYWWEQGXIXSCP-JYRVWZFOSA-N
XLogP2.65
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 52.65
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

2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 27425088
N-(4-fluorophenyl)-2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 16632035
2-[5-[(Z)-[3-[2-(2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126214889
2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 92946083
2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide
CID 50739567
2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 1367312
2-[5-[(Z)-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126358055
(5Z)-5-benzylidene-3-[2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 2331027
4-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 5088414
2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-hydroxythiolan-3-yl)acetamide
CID 45369573
3-ethyl-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 4760530
4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 126238488

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid (CID 27425141) is 2-[[2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid is O=C(CN1C(=O)S/C(=C\c2ccco2)C1=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
The InChIKey is AQYWWEQGXIXSCP-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H12N2O6S/c20-14(18-12-6-2-1-5-11(12)16(22)23)9-19-15(21)13(26-17(19)24)8-10-4-3-7-25-10/h1-8H,9H2,(H,18,20)(H,22,23)/b13-8-.
What are the key properties of 2-[[2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
2-[[2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid has a molecular weight of 372.36 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 27425141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).