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

C18H14N2O5S3 — CID 92946355

IUPAC2-hydroxy-5-[[(2R)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]amino]benzoic acid
SMILESC[C@H](C(=O)Nc1ccc(O)c(C(=O)O)c1)N1C(=O)/C(=C\c2cccs2)SC1=S
InChIInChI=1S/C18H14N2O5S3/c1-9(15(22)19-10-4-5-13(21)12(7-10)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+/t9-/m1/s1
InChIKeyCGHQUUJPXUWEJW-MBBDXHFBSA-N
MW434.52 g/mol
LogP3.38
Rot. Bonds5

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

2-hydroxy-5-[[(2R)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]amino]benzoic acid (PubChem CID 92946355) has the molecular formula C18H14N2O5S3 and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-hydroxy-5-[[(2R)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[(2R)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]amino]benzoic acid
PubChem CID92946355
Molecular FormulaC18H14N2O5S3
Molecular Weight434.52 g/mol
Exact Mass434.01
IUPAC Name2-hydroxy-5-[[(2R)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]amino]benzoic acid
SMILESC[C@H](C(=O)Nc1ccc(O)c(C(=O)O)c1)N1C(=O)/C(=C\c2cccs2)SC1=S
InChIInChI=1S/C18H14N2O5S3/c1-9(15(22)19-10-4-5-13(21)12(7-10)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+/t9-/m1/s1
InChIKeyCGHQUUJPXUWEJW-MBBDXHFBSA-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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Related Compounds

2-hydroxy-5-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 6226179
2-hydroxy-5-[2-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 4896548
5-[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
CID 6533031
3-[[(2S)-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]amino]benzoic acid
CID 41493358
5-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
CID 6533011
4-[2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
CID 4897031
2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 16631856
2-[2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]-5-hydroxybenzoic acid
CID 4912656
N-(4-chlorophenyl)-2-[(5Z)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 16631392
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 6226060
2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)propanamide
CID 16631382
2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)propanamide
CID 16631352

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[(2R)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[(2R)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]amino]benzoic acid (CID 92946355) is 2-hydroxy-5-[[(2R)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[(2R)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[(2R)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]amino]benzoic acid is C[C@H](C(=O)Nc1ccc(O)c(C(=O)O)c1)N1C(=O)/C(=C\c2cccs2)SC1=S.
What is the InChIKey of 2-hydroxy-5-[[(2R)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]amino]benzoic acid?
The InChIKey is CGHQUUJPXUWEJW-MBBDXHFBSA-N. The full InChI is InChI=1S/C18H14N2O5S3/c1-9(15(22)19-10-4-5-13(21)12(7-10)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+/t9-/m1/s1.
What are the key properties of 2-hydroxy-5-[[(2R)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]amino]benzoic acid?
2-hydroxy-5-[[(2R)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]amino]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 2-hydroxy-5-[[(2R)-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoyl]amino]benzoic acid is sourced from PubChem (CID 92946355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).