3-morpholin-4-yl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C13H13N3O2S2 — CID 4763612

IUPAC3-morpholin-4-yl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccncc2)SC(=S)N1N1CCOCC1
InChIInChI=1S/C13H13N3O2S2/c17-12-11(9-10-1-3-14-4-2-10)20-13(19)16(12)15-5-7-18-8-6-15/h1-4,9H,5-8H2
InChIKeyPPMHZCJITGOGQO-UHFFFAOYSA-N
MW307.40 g/mol
LogP1.53
Rot. Bonds2

About 3-morpholin-4-yl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

3-morpholin-4-yl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4763612) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 3-morpholin-4-yl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-morpholin-4-yl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4763612
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC Name3-morpholin-4-yl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccncc2)SC(=S)N1N1CCOCC1
InChIInChI=1S/C13H13N3O2S2/c17-12-11(9-10-1-3-14-4-2-10)20-13(19)16(12)15-5-7-18-8-6-15/h1-4,9H,5-8H2
InChIKeyPPMHZCJITGOGQO-UHFFFAOYSA-N
XLogP1.53
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 51.53
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)-3-morpholin-4-yl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2029627
4-[(E)-(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 27409731
3-(3-morpholin-4-ylpropyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3951779
3-morpholin-4-yl-5-[(4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4763594
(5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6520016
3-(2,5-dimethylpyrrol-1-yl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3959380
5-[(2,5-dimethoxyphenyl)methylidene]-3-morpholin-4-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4763598
(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-morpholin-4-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6196959
2-[2-methoxy-4-[(Z)-(3-morpholin-4-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(1,3-thiazol-2-yl)acetamide
CID 6197389
3-(1,3-benzodioxol-5-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3896916
(5E)-3-(4-bromophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345389
(5Z)-5-[(4-chlorophenyl)methylidene]-3-(morpholin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1348910

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-morpholin-4-yl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4763612) is 3-morpholin-4-yl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-morpholin-4-yl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-morpholin-4-yl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccncc2)SC(=S)N1N1CCOCC1.
What is the InChIKey of 3-morpholin-4-yl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PPMHZCJITGOGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c17-12-11(9-10-1-3-14-4-2-10)20-13(19)16(12)15-5-7-18-8-6-15/h1-4,9H,5-8H2.
What are the key properties of 3-morpholin-4-yl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
3-morpholin-4-yl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 307.40 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4763612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).