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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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).