(5E)-3-benzyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H13NO3S2 — CID 2054727

IUPAC(5E)-3-benzyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(O)c(O)c2)SC(=S)N1Cc1ccccc1
InChIInChI=1S/C17H13NO3S2/c19-13-7-6-12(8-14(13)20)9-15-16(21)18(17(22)23-15)10-11-4-2-1-3-5-11/h1-9,19-20H,10H2/b15-9+
InChIKeySHALFGFJUXKVHA-OQLLNIDSSA-N
MW343.43 g/mol
LogP3.50
Rot. Bonds3

About (5E)-3-benzyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-benzyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2054727) has the molecular formula C17H13NO3S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-benzyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2054727
Molecular FormulaC17H13NO3S2
Molecular Weight343.43 g/mol
Exact Mass343.03
IUPAC Name(5E)-3-benzyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(O)c(O)c2)SC(=S)N1Cc1ccccc1
InChIInChI=1S/C17H13NO3S2/c19-13-7-6-12(8-14(13)20)9-15-16(21)18(17(22)23-15)10-11-4-2-1-3-5-11/h1-9,19-20H,10H2/b15-9+
InChIKeySHALFGFJUXKVHA-OQLLNIDSSA-N
XLogP3.50
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (5E)-3-benzyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-benzyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2054727) is (5E)-3-benzyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-benzyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-benzyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(O)c(O)c2)SC(=S)N1Cc1ccccc1.
What is the InChIKey of (5E)-3-benzyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SHALFGFJUXKVHA-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H13NO3S2/c19-13-7-6-12(8-14(13)20)9-15-16(21)18(17(22)23-15)10-11-4-2-1-3-5-11/h1-9,19-20H,10H2/b15-9+.
What are the key properties of (5E)-3-benzyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-benzyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 343.43 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-benzyl-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2054727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).