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

C20H16N2O6S — CID 4898394

IUPAC4-[3-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]-2-hydroxybenzoic acid
SMILESO=C(CCN1C(=O)SC(=Cc2ccccc2)C1=O)Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C20H16N2O6S/c23-15-11-13(6-7-14(15)19(26)27)21-17(24)8-9-22-18(25)16(29-20(22)28)10-12-4-2-1-3-5-12/h1-7,10-11,23H,8-9H2,(H,21,24)(H,26,27)
InChIKeyGRGMRBLLHXVSTM-UHFFFAOYSA-N
MW412.42 g/mol
LogP3.16
Rot. Bonds6

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

4-[3-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]-2-hydroxybenzoic acid (PubChem CID 4898394) has the molecular formula C20H16N2O6S and a molecular weight of 412.42 g/mol. Its IUPAC name is 4-[3-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]-2-hydroxybenzoic acid
PubChem CID4898394
Molecular FormulaC20H16N2O6S
Molecular Weight412.42 g/mol
Exact Mass412.07
IUPAC Name4-[3-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]-2-hydroxybenzoic acid
SMILESO=C(CCN1C(=O)SC(=Cc2ccccc2)C1=O)Nc1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C20H16N2O6S/c23-15-11-13(6-7-14(15)19(26)27)21-17(24)8-9-22-18(25)16(29-20(22)28)10-12-4-2-1-3-5-12/h1-7,10-11,23H,8-9H2,(H,21,24)(H,26,27)
InChIKeyGRGMRBLLHXVSTM-UHFFFAOYSA-N
XLogP3.16
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
CID 7642658
4-[3-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
CID 6227048
2-hydroxy-4-[[2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 27425043
3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)propanamide
CID 1382951
2-hydroxy-4-[3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 2287642
4-[[2-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]-2-hydroxybenzoic acid
CID 4975614
5-[6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-2-hydroxybenzoic acid
CID 34063887
4-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
CID 4117568
4-[3-[5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 2939196
3-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 6198769
2-hydroxy-4-[6-[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid
CID 6203963
4-[3-[(5Z)-5-[[3-(3,4-difluorophenyl)-4-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
CID 58644110

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]-2-hydroxybenzoic acid (CID 4898394) is 4-[3-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]-2-hydroxybenzoic acid is O=C(CCN1C(=O)SC(=Cc2ccccc2)C1=O)Nc1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 4-[3-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]-2-hydroxybenzoic acid?
The InChIKey is GRGMRBLLHXVSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6S/c23-15-11-13(6-7-14(15)19(26)27)21-17(24)8-9-22-18(25)16(29-20(22)28)10-12-4-2-1-3-5-12/h1-7,10-11,23H,8-9H2,(H,21,24)(H,26,27).
What are the key properties of 4-[3-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]-2-hydroxybenzoic acid?
4-[3-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]-2-hydroxybenzoic acid has a molecular weight of 412.42 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 4898394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).