3-(2,3-dihydro-1-benzofuran-6-ylmethyl)-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H19NO4S2 — CID 157366879

IUPAC3-(2,3-dihydro-1-benzofuran-6-ylmethyl)-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=C2SC(=S)N(Cc3ccc4c(c3)OCC4)C2=O)c(OC)c1
InChIInChI=1S/C21H19NO4S2/c1-24-16-6-5-15(17(11-16)25-2)10-19-20(23)22(21(27)28-19)12-13-3-4-14-7-8-26-18(14)9-13/h3-6,9-11H,7-8,12H2,1-2H3
InChIKeyXUOVHUZQMFRMIO-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.04
Rot. Bonds5

About 3-(2,3-dihydro-1-benzofuran-6-ylmethyl)-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(2,3-dihydro-1-benzofuran-6-ylmethyl)-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 157366879) has the molecular formula C21H19NO4S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-6-ylmethyl)-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-6-ylmethyl)-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID157366879
Molecular FormulaC21H19NO4S2
Molecular Weight413.52 g/mol
Exact Mass413.08
IUPAC Name3-(2,3-dihydro-1-benzofuran-6-ylmethyl)-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=C2SC(=S)N(Cc3ccc4c(c3)OCC4)C2=O)c(OC)c1
InChIInChI=1S/C21H19NO4S2/c1-24-16-6-5-15(17(11-16)25-2)10-19-20(23)22(21(27)28-19)12-13-3-4-14-7-8-26-18(14)9-13/h3-6,9-11H,7-8,12H2,1-2H3
InChIKeyXUOVHUZQMFRMIO-UHFFFAOYSA-N
XLogP4.04
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2286285
5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1329879
methyl 4-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182670
ethyl 3-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19182672
5-[(2-fluorophenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1331931
(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2185799
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2164402
3-benzyl-5-[[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891392
ethyl 4-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182671
cyclohexyl 2-[5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1405131
(5E)-5-[(4-methoxy-3-methylphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1333942
(5Z)-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 126142934

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-6-ylmethyl)-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-6-ylmethyl)-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 157366879) is 3-(2,3-dihydro-1-benzofuran-6-ylmethyl)-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-6-ylmethyl)-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-6-ylmethyl)-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(C=C2SC(=S)N(Cc3ccc4c(c3)OCC4)C2=O)c(OC)c1.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-6-ylmethyl)-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XUOVHUZQMFRMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S2/c1-24-16-6-5-15(17(11-16)25-2)10-19-20(23)22(21(27)28-19)12-13-3-4-14-7-8-26-18(14)9-13/h3-6,9-11H,7-8,12H2,1-2H3.
What are the key properties of 3-(2,3-dihydro-1-benzofuran-6-ylmethyl)-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(2,3-dihydro-1-benzofuran-6-ylmethyl)-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 413.52 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-6-ylmethyl)-5-[(2,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 157366879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).