3-[5-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

C22H13NO6S2 — CID 126215766

IUPAC3-[5-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(/C=C3/SC(=S)N(c4ccc5c(c4)OCO5)C3=O)o2)c1
InChIInChI=1S/C22H13NO6S2/c24-20-19(31-22(30)23(20)14-4-6-17-18(9-14)28-11-27-17)10-15-5-7-16(29-15)12-2-1-3-13(8-12)21(25)26/h1-10H,11H2,(H,25,26)/b19-10+
InChIKeyGNAGMWNYQREBMT-VXLYETTFSA-N
MW451.48 g/mol
LogP4.78
Rot. Bonds4

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

3-[5-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126215766) has the molecular formula C22H13NO6S2 and a molecular weight of 451.48 g/mol. Its IUPAC name is 3-[5-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID126215766
Molecular FormulaC22H13NO6S2
Molecular Weight451.48 g/mol
Exact Mass451.02
IUPAC Name3-[5-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(/C=C3/SC(=S)N(c4ccc5c(c4)OCO5)C3=O)o2)c1
InChIInChI=1S/C22H13NO6S2/c24-20-19(31-22(30)23(20)14-4-6-17-18(9-14)28-11-27-17)10-15-5-7-16(29-15)12-2-1-3-13(8-12)21(25)26/h1-10H,11H2,(H,25,26)/b19-10+
InChIKeyGNAGMWNYQREBMT-VXLYETTFSA-N
XLogP4.78
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_G(7)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[5-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid with MolForge

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Related Compounds

(5Z)-3-(1,3-benzodioxol-5-yl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336027
3-[5-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 2261539
5-[5-[(Z)-[3-(3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 126339786
5-[5-[(E)-[3-(3,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 126345678
3-[5-[(Z)-(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 5341905
(5E)-3-(1,3-benzodioxol-5-yl)-5-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350735
ethyl 3-[5-[[3-[4-(dimethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 5121647
(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2014789
4-[5-[[3-(4-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 2859830
(5E)-3-(4-acetylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136452
3-[2-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27417974
3-[5-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 127029196

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 126215766) is 3-[5-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is O=C(O)c1cccc(-c2ccc(/C=C3/SC(=S)N(c4ccc5c(c4)OCO5)C3=O)o2)c1.
What is the InChIKey of 3-[5-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is GNAGMWNYQREBMT-VXLYETTFSA-N. The full InChI is InChI=1S/C22H13NO6S2/c24-20-19(31-22(30)23(20)14-4-6-17-18(9-14)28-11-27-17)10-15-5-7-16(29-15)12-2-1-3-13(8-12)21(25)26/h1-10H,11H2,(H,25,26)/b19-10+.
What are the key properties of 3-[5-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?
3-[5-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 451.48 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126215766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).