2-[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]-5-hydroxybenzoic acid

C20H16N2O5S2 — CID 4912656

IUPAC2-[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]-5-hydroxybenzoic acid
SMILESCC(C(=O)Nc1ccc(O)cc1C(=O)O)N1C(=O)C(=Cc2ccccc2)SC1=S
InChIInChI=1S/C20H16N2O5S2/c1-11(17(24)21-15-8-7-13(23)10-14(15)19(26)27)22-18(25)16(29-20(22)28)9-12-5-3-2-4-6-12/h2-11,23H,1H3,(H,21,24)(H,26,27)
InChIKeyHXYLFWKNQZKYSC-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.32
Rot. Bonds5

About 2-[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]-5-hydroxybenzoic acid

2-[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]-5-hydroxybenzoic acid (PubChem CID 4912656) has the molecular formula C20H16N2O5S2 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]-5-hydroxybenzoic acid
PubChem CID4912656
Molecular FormulaC20H16N2O5S2
Molecular Weight428.49 g/mol
Exact Mass428.05
IUPAC Name2-[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]-5-hydroxybenzoic acid
SMILESCC(C(=O)Nc1ccc(O)cc1C(=O)O)N1C(=O)C(=Cc2ccccc2)SC1=S
InChIInChI=1S/C20H16N2O5S2/c1-11(17(24)21-15-8-7-13(23)10-14(15)19(26)27)22-18(25)16(29-20(22)28)9-12-5-3-2-4-6-12/h2-11,23H,1H3,(H,21,24)(H,26,27)
InChIKeyHXYLFWKNQZKYSC-UHFFFAOYSA-N
XLogP3.32
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]-5-hydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)propanamide
CID 16631290
2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 16631472
N-(2-methylphenyl)-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 16631307
2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid
CID 6222066
2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide
CID 4901338
2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)propanamide
CID 16631382
2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)propanamide
CID 16631352
(2R)-2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1419140
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 3110957
4-[2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
CID 4897031
5-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
CID 6533031
2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)propanamide
CID 16631534

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]-5-hydroxybenzoic acid?
The IUPAC name of 2-[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]-5-hydroxybenzoic acid (CID 4912656) is 2-[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]-5-hydroxybenzoic acid?
The canonical SMILES for 2-[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]-5-hydroxybenzoic acid is CC(C(=O)Nc1ccc(O)cc1C(=O)O)N1C(=O)C(=Cc2ccccc2)SC1=S.
What is the InChIKey of 2-[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]-5-hydroxybenzoic acid?
The InChIKey is HXYLFWKNQZKYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5S2/c1-11(17(24)21-15-8-7-13(23)10-14(15)19(26)27)22-18(25)16(29-20(22)28)9-12-5-3-2-4-6-12/h2-11,23H,1H3,(H,21,24)(H,26,27).
What are the key properties of 2-[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]-5-hydroxybenzoic acid?
2-[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]-5-hydroxybenzoic acid has a molecular weight of 428.49 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]-5-hydroxybenzoic acid is sourced from PubChem (CID 4912656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).