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

C20H16N2O5S2 — CID 27425519

IUPAC5-hydroxy-2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
SMILESCc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccc(O)cc3C(=O)O)C2=O)cc1
InChIInChI=1S/C20H16N2O5S2/c1-11-2-4-12(5-3-11)8-16-18(25)22(20(28)29-16)10-17(24)21-15-7-6-13(23)9-14(15)19(26)27/h2-9,23H,10H2,1H3,(H,21,24)(H,26,27)/b16-8-
InChIKeyUYKRGRZAHTWBFQ-PXNMLYILSA-N
MW428.49 g/mol
LogP3.24
Rot. Bonds5

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

5-hydroxy-2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid (PubChem CID 27425519) has the molecular formula C20H16N2O5S2 and a molecular weight of 428.49 g/mol. Its IUPAC name is 5-hydroxy-2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name5-hydroxy-2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
PubChem CID27425519
Molecular FormulaC20H16N2O5S2
Molecular Weight428.49 g/mol
Exact Mass428.05
IUPAC Name5-hydroxy-2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
SMILESCc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccc(O)cc3C(=O)O)C2=O)cc1
InChIInChI=1S/C20H16N2O5S2/c1-11-2-4-12(5-3-11)8-16-18(25)22(20(28)29-16)10-17(24)21-15-7-6-13(23)9-14(15)19(26)27/h2-9,23H,10H2,1H3,(H,21,24)(H,26,27)/b16-8-
InChIKeyUYKRGRZAHTWBFQ-PXNMLYILSA-N
XLogP3.24
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 ≤ 53.24
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'}

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Related Compounds

2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid
CID 6222066
2-[[2-[5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-5-hydroxybenzoic acid
CID 4895115
5-hydroxy-2-[[2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 27425407
5-hydroxy-2-[[2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 6226939
2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 1367312
2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-5-methylphenyl)acetamide
CID 27425395
2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 27425088
2-[[2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 71966807
2-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid
CID 4758961
2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-methylphenyl)acetamide
CID 4110178
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 1341384
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 1341383

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
The IUPAC name of 5-hydroxy-2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid (CID 27425519) is 5-hydroxy-2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 5-hydroxy-2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 5-hydroxy-2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid is Cc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccc(O)cc3C(=O)O)C2=O)cc1.
What is the InChIKey of 5-hydroxy-2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
The InChIKey is UYKRGRZAHTWBFQ-PXNMLYILSA-N. The full InChI is InChI=1S/C20H16N2O5S2/c1-11-2-4-12(5-3-11)8-16-18(25)22(20(28)29-16)10-17(24)21-15-7-6-13(23)9-14(15)19(26)27/h2-9,23H,10H2,1H3,(H,21,24)(H,26,27)/b16-8-.
What are the key properties of 5-hydroxy-2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
5-hydroxy-2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid has a molecular weight of 428.49 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 27425519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).