2-hydroxy-4-[[2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid

C20H16N2O6S — CID 27425043

IUPAC2-hydroxy-4-[[2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
SMILESCc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(=O)O)c(O)c3)C2=O)c1
InChIInChI=1S/C20H16N2O6S/c1-11-3-2-4-12(7-11)8-16-18(25)22(20(28)29-16)10-17(24)21-13-5-6-14(19(26)27)15(23)9-13/h2-9,23H,10H2,1H3,(H,21,24)(H,26,27)/b16-8-
InChIKeyYWTFDLTZUJDNMP-PXNMLYILSA-N
MW412.42 g/mol
LogP3.07
Rot. Bonds5

About 2-hydroxy-4-[[2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid

2-hydroxy-4-[[2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid (PubChem CID 27425043) has the molecular formula C20H16N2O6S and a molecular weight of 412.42 g/mol. Its IUPAC name is 2-hydroxy-4-[[2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
PubChem CID27425043
Molecular FormulaC20H16N2O6S
Molecular Weight412.42 g/mol
Exact Mass412.07
IUPAC Name2-hydroxy-4-[[2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
SMILESCc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(=O)O)c(O)c3)C2=O)c1
InChIInChI=1S/C20H16N2O6S/c1-11-3-2-4-12(7-11)8-16-18(25)22(20(28)29-16)10-17(24)21-13-5-6-14(19(26)27)15(23)9-13/h2-9,23H,10H2,1H3,(H,21,24)(H,26,27)/b16-8-
InChIKeyYWTFDLTZUJDNMP-PXNMLYILSA-N
XLogP3.07
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 53.07
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

4-[3-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)propanoylamino]-2-hydroxybenzoic acid
CID 4898394
4-[[2-(5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl)acetyl]amino]-2-hydroxybenzoic acid
CID 4975614
2-hydroxy-4-[[2-[(5E)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 56730704
N-(3-methylphenyl)-2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 1317943
N-(3-chloro-4-methylphenyl)-2-[(5E)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126184658
2-[(5Z)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 6975044
2-[5-[(3-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 1232158
2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 2170826
4-[3-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
CID 6227048
5-[3-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
CID 7642658
2-[(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 126185262
2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 2185199

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[[2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid (CID 27425043) is 2-hydroxy-4-[[2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[[2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[[2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid is Cc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(=O)O)c(O)c3)C2=O)c1.
What is the InChIKey of 2-hydroxy-4-[[2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
The InChIKey is YWTFDLTZUJDNMP-PXNMLYILSA-N. The full InChI is InChI=1S/C20H16N2O6S/c1-11-3-2-4-12(7-11)8-16-18(25)22(20(28)29-16)10-17(24)21-13-5-6-14(19(26)27)15(23)9-13/h2-9,23H,10H2,1H3,(H,21,24)(H,26,27)/b16-8-.
What are the key properties of 2-hydroxy-4-[[2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
2-hydroxy-4-[[2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid has a molecular weight of 412.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[2-[(5Z)-5-[(3-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 27425043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).