5-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzene-1,3-dicarboxylic acid

C21H16N2O7S2 — CID 27425629

IUPAC5-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzene-1,3-dicarboxylic acid
SMILESCOc1cccc(/C=C2\SC(=S)N(CC(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)C2=O)c1
InChIInChI=1S/C21H16N2O7S2/c1-30-15-4-2-3-11(5-15)6-16-18(25)23(21(31)32-16)10-17(24)22-14-8-12(19(26)27)7-13(9-14)20(28)29/h2-9H,10H2,1H3,(H,22,24)(H,26,27)(H,28,29)/b16-6-
InChIKeyAUQPXRBJQRUYTM-SOFYXZRVSA-N
MW472.50 g/mol
LogP2.93
Rot. Bonds7

About 5-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzene-1,3-dicarboxylic acid

5-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 27425629) has the molecular formula C21H16N2O7S2 and a molecular weight of 472.50 g/mol. Its IUPAC name is 5-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzene-1,3-dicarboxylic acid
PubChem CID27425629
Molecular FormulaC21H16N2O7S2
Molecular Weight472.50 g/mol
Exact Mass472.04
IUPAC Name5-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzene-1,3-dicarboxylic acid
SMILESCOc1cccc(/C=C2\SC(=S)N(CC(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)C2=O)c1
InChIInChI=1S/C21H16N2O7S2/c1-30-15-4-2-3-11(5-15)6-16-18(25)23(21(31)32-16)10-17(24)22-14-8-12(19(26)27)7-13(9-14)20(28)29/h2-9H,10H2,1H3,(H,22,24)(H,26,27)(H,28,29)/b16-6-
InChIKeyAUQPXRBJQRUYTM-SOFYXZRVSA-N
XLogP2.93
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 102130307
N-(3-hydroxyphenyl)-2-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 1384484
2-hydroxy-4-[[2-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 56730704
5-hydroxy-2-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 6226939
3-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 1356778
4-[[2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 16629266
N-(3,5-dichlorophenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4756881
N-[2-(dimethylamino)ethyl]-2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 50739730
2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)acetamide
CID 6201667
3-[3-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 2769907
N-(3-hydroxyphenyl)-3-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 1359262
N-(4-hydroxyphenyl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4756839

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzene-1,3-dicarboxylic acid (CID 27425629) is 5-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzene-1,3-dicarboxylic acid is COc1cccc(/C=C2\SC(=S)N(CC(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)C2=O)c1.
What is the InChIKey of 5-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is AUQPXRBJQRUYTM-SOFYXZRVSA-N. The full InChI is InChI=1S/C21H16N2O7S2/c1-30-15-4-2-3-11(5-15)6-16-18(25)23(21(31)32-16)10-17(24)22-14-8-12(19(26)27)7-13(9-14)20(28)29/h2-9H,10H2,1H3,(H,22,24)(H,26,27)(H,28,29)/b16-6-.
What are the key properties of 5-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzene-1,3-dicarboxylic acid?
5-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 472.50 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 27425629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).