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

C18H14N2O5S3 — CID 6227369

IUPAC5-hydroxy-2-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
SMILESCC(C(=O)Nc1ccc(O)cc1C(=O)O)N1C(=O)/C(=C\c2cccs2)SC1=S
InChIInChI=1S/C18H14N2O5S3/c1-9(15(22)19-13-5-4-10(21)7-12(13)17(24)25)20-16(23)14(28-18(20)26)8-11-3-2-6-27-11/h2-9,21H,1H3,(H,19,22)(H,24,25)/b14-8+
InChIKeyKDRHPXARYADUMY-RIYZIHGNSA-N
MW434.52 g/mol
LogP3.38
Rot. Bonds5

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

5-hydroxy-2-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (PubChem CID 6227369) has the molecular formula C18H14N2O5S3 and a molecular weight of 434.52 g/mol. Its IUPAC name is 5-hydroxy-2-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name5-hydroxy-2-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
PubChem CID6227369
Molecular FormulaC18H14N2O5S3
Molecular Weight434.52 g/mol
Exact Mass434.01
IUPAC Name5-hydroxy-2-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
SMILESCC(C(=O)Nc1ccc(O)cc1C(=O)O)N1C(=O)/C(=C\c2cccs2)SC1=S
InChIInChI=1S/C18H14N2O5S3/c1-9(15(22)19-13-5-4-10(21)7-12(13)17(24)25)20-16(23)14(28-18(20)26)8-11-3-2-6-27-11/h2-9,21H,1H3,(H,19,22)(H,24,25)/b14-8+
InChIKeyKDRHPXARYADUMY-RIYZIHGNSA-N
XLogP3.38
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?
The IUPAC name of 5-hydroxy-2-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (CID 6227369) is 5-hydroxy-2-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.
What is the SMILES notation for 5-hydroxy-2-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?
The canonical SMILES for 5-hydroxy-2-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is CC(C(=O)Nc1ccc(O)cc1C(=O)O)N1C(=O)/C(=C\c2cccs2)SC1=S.
What is the InChIKey of 5-hydroxy-2-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?
The InChIKey is KDRHPXARYADUMY-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H14N2O5S3/c1-9(15(22)19-13-5-4-10(21)7-12(13)17(24)25)20-16(23)14(28-18(20)26)8-11-3-2-6-27-11/h2-9,21H,1H3,(H,19,22)(H,24,25)/b14-8+.
What are the key properties of 5-hydroxy-2-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?
5-hydroxy-2-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid has a molecular weight of 434.52 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is sourced from PubChem (CID 6227369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).