(5Z)-5-[(E)-3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H14N2O2S2 — CID 71558765

IUPAC(5Z)-5-[(E)-3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\C=C\c1ccccc1OCc1ccncc1
InChIInChI=1S/C18H14N2O2S2/c21-17-16(24-18(23)20-17)7-3-5-14-4-1-2-6-15(14)22-12-13-8-10-19-11-9-13/h1-11H,12H2,(H,20,21,23)/b5-3+,16-7-
InChIKeyCSDQWCSZQFVOCO-JLJGJNDSSA-N
MW354.46 g/mol
LogP3.71
Rot. Bonds5

About (5Z)-5-[(E)-3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(E)-3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 71558765) has the molecular formula C18H14N2O2S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is (5Z)-5-[(E)-3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(E)-3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID71558765
Molecular FormulaC18H14N2O2S2
Molecular Weight354.46 g/mol
Exact Mass354.05
IUPAC Name(5Z)-5-[(E)-3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\C=C\c1ccccc1OCc1ccncc1
InChIInChI=1S/C18H14N2O2S2/c21-17-16(24-18(23)20-17)7-3-5-14-4-1-2-6-15(14)22-12-13-8-10-19-11-9-13/h1-11H,12H2,(H,20,21,23)/b5-3+,16-7-
InChIKeyCSDQWCSZQFVOCO-JLJGJNDSSA-N
XLogP3.71
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 53.71
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 (5Z)-5-[(E)-3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(E)-3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 71558765) is (5Z)-5-[(E)-3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(E)-3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(E)-3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\C=C\c1ccccc1OCc1ccncc1.
What is the InChIKey of (5Z)-5-[(E)-3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CSDQWCSZQFVOCO-JLJGJNDSSA-N. The full InChI is InChI=1S/C18H14N2O2S2/c21-17-16(24-18(23)20-17)7-3-5-14-4-1-2-6-15(14)22-12-13-8-10-19-11-9-13/h1-11H,12H2,(H,20,21,23)/b5-3+,16-7-.
What are the key properties of (5Z)-5-[(E)-3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(E)-3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 354.46 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(E)-3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 71558765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).