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

C17H12N2O4S3 — CID 2067498

IUPAC3-[[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
SMILESO=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H12N2O4S3/c20-14(18-11-4-1-3-10(7-11)16(22)23)9-19-15(21)13(26-17(19)24)8-12-5-2-6-25-12/h1-8H,9H2,(H,18,20)(H,22,23)/b13-8+
InChIKeySJEVQBCHOSKETM-MDWZMJQESA-N
MW404.49 g/mol
LogP3.29
Rot. Bonds5

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

3-[[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid (PubChem CID 2067498) has the molecular formula C17H12N2O4S3 and a molecular weight of 404.49 g/mol. Its IUPAC name is 3-[[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
PubChem CID2067498
Molecular FormulaC17H12N2O4S3
Molecular Weight404.49 g/mol
Exact Mass404.00
IUPAC Name3-[[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
SMILESO=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H12N2O4S3/c20-14(18-11-4-1-3-10(7-11)16(22)23)9-19-15(21)13(26-17(19)24)8-12-5-2-6-25-12/h1-8H,9H2,(H,18,20)(H,22,23)/b13-8+
InChIKeySJEVQBCHOSKETM-MDWZMJQESA-N
XLogP3.29
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

4-Methyl-3-[(thiophen-2-ylcarbonyl)amino]benzoic acid
CID 743768
3-[4-(5-Benzylidene-4-oxo-2-thioxo-thiazolidin-3-yl)-butyrylamino]-benzoic acid
CID 1205881
3-[4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 1346721
(Z)-3-(3-(4-oxo-5-(thiophen-2-ylmethylene)-2-thioxothiazolidin-3-yl)propanamido)benzoic acid
CID 1584557
3-[4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 1632310
4-({4-[4-Oxo-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-3-yl]butanoyl}amino)benzoic acid
CID 1584593
3-[3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 1321268
4-({3-[4-Oxo-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-3-yl]propanoyl}amino)benzoic acid
CID 1565446
3-{3-[5-(2-Methyl-3-phenyl-allylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-propionylamino}-benzoic acid
CID 1580366
4-({4-[(5Z)-4-oxo-5-(thiophen-2-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]butanoyl}amino)benzoic acid
CID 1584595
3-oxo-2-pyrrolidin-1-yl-4H-1,4-benzothiazine-6-carboxylic acid
CID 3240735
2-({[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl}amino)-5-hydroxybenzoic acid
CID 6226480

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid (CID 2067498) is 3-[[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid is O=C(CN1C(=O)/C(=C\c2cccs2)SC1=S)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
The InChIKey is SJEVQBCHOSKETM-MDWZMJQESA-N. The full InChI is InChI=1S/C17H12N2O4S3/c20-14(18-11-4-1-3-10(7-11)16(22)23)9-19-15(21)13(26-17(19)24)8-12-5-2-6-25-12/h1-8H,9H2,(H,18,20)(H,22,23)/b13-8+.
What are the key properties of 3-[[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid?
3-[[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid has a molecular weight of 404.49 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 2067498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).