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

C18H15NO3S2 — CID 1214172

IUPAC(5E)-3-benzyl-5-[(2-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(O)c(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C18H15NO3S2/c1-22-14-7-8-15(20)13(9-14)10-16-17(21)19(18(23)24-16)11-12-5-3-2-4-6-12/h2-10,20H,11H2,1H3/b16-10+
InChIKeyHIPITHDKRGMZOH-MHWRWJLKSA-N
MW357.46 g/mol
LogP3.80
Rot. Bonds4

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

(5E)-3-benzyl-5-[(2-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1214172) has the molecular formula C18H15NO3S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is (5E)-3-benzyl-5-[(2-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-benzyl-5-[(2-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1214172
Molecular FormulaC18H15NO3S2
Molecular Weight357.46 g/mol
Exact Mass357.05
IUPAC Name(5E)-3-benzyl-5-[(2-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(O)c(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C18H15NO3S2/c1-22-14-7-8-15(20)13(9-14)10-16-17(21)19(18(23)24-16)11-12-5-3-2-4-6-12/h2-10,20H,11H2,1H3/b16-10+
InChIKeyHIPITHDKRGMZOH-MHWRWJLKSA-N
XLogP3.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (5E)-3-benzyl-5-[(2-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-benzyl-5-[(2-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1214172) is (5E)-3-benzyl-5-[(2-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-benzyl-5-[(2-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-benzyl-5-[(2-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(O)c(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)c1.
What is the InChIKey of (5E)-3-benzyl-5-[(2-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HIPITHDKRGMZOH-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H15NO3S2/c1-22-14-7-8-15(20)13(9-14)10-16-17(21)19(18(23)24-16)11-12-5-3-2-4-6-12/h2-10,20H,11H2,1H3/b16-10+.
What are the key properties of (5E)-3-benzyl-5-[(2-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-benzyl-5-[(2-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 357.46 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-benzyl-5-[(2-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1214172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).