2-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid

C18H13NO5S2 — CID 6227326

IUPAC2-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1C(=O)/C(=C\c2ccc(O)c(O)c2)SC1=S
InChIInChI=1S/C18H13NO5S2/c20-12-7-6-10(8-13(12)21)9-14-16(22)19(18(25)26-14)15(17(23)24)11-4-2-1-3-5-11/h1-9,15,20-21H,(H,23,24)/b14-9+
InChIKeyVLCRZRLOWXCGKH-NTEUORMPSA-N
MW387.44 g/mol
LogP3.12
Rot. Bonds4

About 2-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid

2-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (PubChem CID 6227326) has the molecular formula C18H13NO5S2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
PubChem CID6227326
Molecular FormulaC18H13NO5S2
Molecular Weight387.44 g/mol
Exact Mass387.02
IUPAC Name2-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)N1C(=O)/C(=C\c2ccc(O)c(O)c2)SC1=S
InChIInChI=1S/C18H13NO5S2/c20-12-7-6-10(8-13(12)21)9-14-16(22)19(18(25)26-14)15(17(23)24)11-4-2-1-3-5-11/h1-9,15,20-21H,(H,23,24)/b14-9+
InChIKeyVLCRZRLOWXCGKH-NTEUORMPSA-N
XLogP3.12
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 2-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?
The IUPAC name of 2-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (CID 6227326) is 2-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is O=C(O)C(c1ccccc1)N1C(=O)/C(=C\c2ccc(O)c(O)c2)SC1=S.
What is the InChIKey of 2-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?
The InChIKey is VLCRZRLOWXCGKH-NTEUORMPSA-N. The full InChI is InChI=1S/C18H13NO5S2/c20-12-7-6-10(8-13(12)21)9-14-16(22)19(18(25)26-14)15(17(23)24)11-4-2-1-3-5-11/h1-9,15,20-21H,(H,23,24)/b14-9+.
What are the key properties of 2-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?
2-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid has a molecular weight of 387.44 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is sourced from PubChem (CID 6227326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).