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

C13H13NO3S2 — CID 54112531

IUPAC5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
SMILESCCOc1cc(C=C2SC(=O)NC2=S)ccc1OC
InChIInChI=1S/C13H13NO3S2/c1-3-17-10-6-8(4-5-9(10)16-2)7-11-12(18)14-13(15)19-11/h4-7H,3H2,1-2H3,(H,14,15,18)
InChIKeyNICIXYXHMYEULS-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.22
Rot. Bonds4

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

5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one (PubChem CID 54112531) has the molecular formula C13H13NO3S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
PubChem CID54112531
Molecular FormulaC13H13NO3S2
Molecular Weight295.39 g/mol
Exact Mass295.03
IUPAC Name5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
SMILESCCOc1cc(C=C2SC(=O)NC2=S)ccc1OC
InChIInChI=1S/C13H13NO3S2/c1-3-17-10-6-8(4-5-9(10)16-2)7-11-12(18)14-13(15)19-11/h4-7H,3H2,1-2H3,(H,14,15,18)
InChIKeyNICIXYXHMYEULS-UHFFFAOYSA-N
XLogP3.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2850311
(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1368101
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71296821
(5Z)-5-[[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6282205
(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137064014
(5E)-5-[(4-methoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 1365504
(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137069971
(5Z)-3-benzyl-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1301704
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 2-(2-methoxyphenyl)acetate
CID 138961590
(5E)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336502
(5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137140312
4-[(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 2688909

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?
The IUPAC name of 5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one (CID 54112531) is 5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one.
What is the SMILES notation for 5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?
The canonical SMILES for 5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one is CCOc1cc(C=C2SC(=O)NC2=S)ccc1OC.
What is the InChIKey of 5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?
The InChIKey is NICIXYXHMYEULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S2/c1-3-17-10-6-8(4-5-9(10)16-2)7-11-12(18)14-13(15)19-11/h4-7H,3H2,1-2H3,(H,14,15,18).
What are the key properties of 5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?
5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one has a molecular weight of 295.39 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one is sourced from PubChem (CID 54112531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).