5-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid

C18H11NO6S2 — CID 4760595

IUPAC5-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2C(=O)C(=CC=Cc3ccco3)SC2=S)c1
InChIInChI=1S/C18H11NO6S2/c20-15-14(5-1-3-13-4-2-6-25-13)27-18(26)19(15)12-8-10(16(21)22)7-11(9-12)17(23)24/h1-9H,(H,21,22)(H,23,24)
InChIKeyZZUYOTBZGXYBKU-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.64
Rot. Bonds5

About 5-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid

5-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid (PubChem CID 4760595) has the molecular formula C18H11NO6S2 and a molecular weight of 401.42 g/mol. Its IUPAC name is 5-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid
PubChem CID4760595
Molecular FormulaC18H11NO6S2
Molecular Weight401.42 g/mol
Exact Mass401.00
IUPAC Name5-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2C(=O)C(=CC=Cc3ccco3)SC2=S)c1
InChIInChI=1S/C18H11NO6S2/c20-15-14(5-1-3-13-4-2-6-25-13)27-18(26)19(15)12-8-10(16(21)22)7-11(9-12)17(23)24/h1-9H,(H,21,22)(H,23,24)
InChIKeyZZUYOTBZGXYBKU-UHFFFAOYSA-N
XLogP3.64
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzene-1,3-dicarboxylic acid
CID 4760584
(5E)-3-(3-bromophenyl)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 34889551
3-(3-fluorophenyl)-5-[3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4273365
5-[3-(furan-2-yl)prop-2-enylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3753735
3-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6378215
(2R)-2-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 34552867
2-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 6289793
6-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 3723763
5-[5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid
CID 5037575
(5E)-3-(3-acetylphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136541
N-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexanecarboxamide
CID 6388330
5-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid
CID 2132864

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid (CID 4760595) is 5-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(N2C(=O)C(=CC=Cc3ccco3)SC2=S)c1.
What is the InChIKey of 5-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is ZZUYOTBZGXYBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO6S2/c20-15-14(5-1-3-13-4-2-6-25-13)27-18(26)19(15)12-8-10(16(21)22)7-11(9-12)17(23)24/h1-9H,(H,21,22)(H,23,24).
What are the key properties of 5-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid?
5-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 401.42 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 4760595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).