2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid

C19H14N2O4S2 — CID 1367312

IUPAC2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
SMILESO=C(CN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccccc1C(=O)O
InChIInChI=1S/C19H14N2O4S2/c22-16(20-14-9-5-4-8-13(14)18(24)25)11-21-17(23)15(27-19(21)26)10-12-6-2-1-3-7-12/h1-10H,11H2,(H,20,22)(H,24,25)/b15-10+
InChIKeyMFEGKDRYKXGWAY-XNTDXEJSSA-N
MW398.47 g/mol
LogP3.22
Rot. Bonds5

About 2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid

2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid (PubChem CID 1367312) has the molecular formula C19H14N2O4S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
PubChem CID1367312
Molecular FormulaC19H14N2O4S2
Molecular Weight398.47 g/mol
Exact Mass398.04
IUPAC Name2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
SMILESO=C(CN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccccc1C(=O)O
InChIInChI=1S/C19H14N2O4S2/c22-16(20-14-9-5-4-8-13(14)18(24)25)11-21-17(23)15(27-19(21)26)10-12-6-2-1-3-7-12/h1-10H,11H2,(H,20,22)(H,24,25)/b15-10+
InChIKeyMFEGKDRYKXGWAY-XNTDXEJSSA-N
XLogP3.22
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

2-[3-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 1380198
2-[[2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 71966807
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-methylphenyl)acetamide
CID 4110178
2-[[2-[(5Z)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 27425088
2-[6-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid
CID 4758961
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-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 27425519
2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-5-methylphenyl)acetamide
CID 27425395
2-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 16629010
2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 16629090
3-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 1356778

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid (CID 1367312) is 2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid is O=C(CN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
The InChIKey is MFEGKDRYKXGWAY-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H14N2O4S2/c22-16(20-14-9-5-4-8-13(14)18(24)25)11-21-17(23)15(27-19(21)26)10-12-6-2-1-3-7-12/h1-10H,11H2,(H,20,22)(H,24,25)/b15-10+.
What are the key properties of 2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid has a molecular weight of 398.47 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 1367312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).