3-[[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C17H12N2O4S — CID 135670358

IUPAC3-[[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESO=C1N/C(=N\c2cccc(C(=O)O)c2)S/C1=C/C=C/c1ccco1
InChIInChI=1S/C17H12N2O4S/c20-15-14(8-2-6-13-7-3-9-23-13)24-17(19-15)18-12-5-1-4-11(10-12)16(21)22/h1-10H,(H,21,22)(H,18,19,20)/b6-2+,14-8+
InChIKeyYXJUFQVVYIIFIH-BOAPOFAJSA-N
MW340.36 g/mol
LogP3.43
Rot. Bonds4

About 3-[[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 135670358) has the molecular formula C17H12N2O4S and a molecular weight of 340.36 g/mol. Its IUPAC name is 3-[[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID135670358
Molecular FormulaC17H12N2O4S
Molecular Weight340.36 g/mol
Exact Mass340.05
IUPAC Name3-[[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESO=C1N/C(=N\c2cccc(C(=O)O)c2)S/C1=C/C=C/c1ccco1
InChIInChI=1S/C17H12N2O4S/c20-15-14(8-2-6-13-7-3-9-23-13)24-17(19-15)18-12-5-1-4-11(10-12)16(21)22/h1-10H,(H,21,22)(H,18,19,20)/b6-2+,14-8+
InChIKeyYXJUFQVVYIIFIH-BOAPOFAJSA-N
XLogP3.43
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-(3-acetylphenyl)imino-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one
CID 135404607
3-[[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135935100
5-[3-(furan-2-yl)prop-2-enylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135485236
3-[[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135483100
5-[3-(furan-2-yl)prop-2-enylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
CID 135523586
(5Z)-2-(4-ethylphenyl)imino-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one
CID 136706933
(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135467630
2-(2,4-dichlorophenyl)imino-5-[3-(furan-2-yl)prop-2-enylidene]-1,3-thiazolidin-4-one
CID 135399272
3-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948626
5-[3-(furan-2-yl)prop-2-enylidene]-1,3-thiazolidine-2,4-dione
CID 3976608
3-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948628
(5Z)-2-(3-bromophenyl)imino-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-4-one
CID 135642608

Frequently Asked Questions

What is the IUPAC name of 3-[[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 135670358) is 3-[[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is O=C1N/C(=N\c2cccc(C(=O)O)c2)S/C1=C/C=C/c1ccco1.
What is the InChIKey of 3-[[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is YXJUFQVVYIIFIH-BOAPOFAJSA-N. The full InChI is InChI=1S/C17H12N2O4S/c20-15-14(8-2-6-13-7-3-9-23-13)24-17(19-15)18-12-5-1-4-11(10-12)16(21)22/h1-10H,(H,21,22)(H,18,19,20)/b6-2+,14-8+.
What are the key properties of 3-[[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 340.36 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 135670358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).