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

C16H11NO3S2 — CID 2244241

IUPAC(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1c1ccccc1
InChIInChI=1S/C16H11NO3S2/c18-12-7-6-10(8-13(12)19)9-14-15(20)17(16(21)22-14)11-4-2-1-3-5-11/h1-9,18-19H/b14-9-
InChIKeyHRAFGHWKNFRMCY-ZROIWOOFSA-N
MW329.40 g/mol
LogP3.50
Rot. Bonds2

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

(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2244241) has the molecular formula C16H11NO3S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2244241
Molecular FormulaC16H11NO3S2
Molecular Weight329.40 g/mol
Exact Mass329.02
IUPAC Name(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1c1ccccc1
InChIInChI=1S/C16H11NO3S2/c18-12-7-6-10(8-13(12)19)9-14-15(20)17(16(21)22-14)11-4-2-1-3-5-11/h1-9,18-19H/b14-9-
InChIKeyHRAFGHWKNFRMCY-ZROIWOOFSA-N
XLogP3.50
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
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 (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2244241) is (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1c1ccccc1.
What is the InChIKey of (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HRAFGHWKNFRMCY-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H11NO3S2/c18-12-7-6-10(8-13(12)19)9-14-15(20)17(16(21)22-14)11-4-2-1-3-5-11/h1-9,18-19H/b14-9-.
What are the key properties of (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 329.40 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2244241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).