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

C15H10N4OS2 — CID 3394031

IUPAC5-(pyridin-3-ylmethylidene)-3-(pyridin-3-ylmethylideneamino)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cccnc2)SC(=S)N1N=Cc1cccnc1
InChIInChI=1S/C15H10N4OS2/c20-14-13(7-11-3-1-5-16-8-11)22-15(21)19(14)18-10-12-4-2-6-17-9-12/h1-10H
InChIKeyWQLRQHVIRZNISN-UHFFFAOYSA-N
MW326.41 g/mol
LogP2.71
Rot. Bonds3

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

5-(pyridin-3-ylmethylidene)-3-(pyridin-3-ylmethylideneamino)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3394031) has the molecular formula C15H10N4OS2 and a molecular weight of 326.41 g/mol. Its IUPAC name is 5-(pyridin-3-ylmethylidene)-3-(pyridin-3-ylmethylideneamino)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(pyridin-3-ylmethylidene)-3-(pyridin-3-ylmethylideneamino)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3394031
Molecular FormulaC15H10N4OS2
Molecular Weight326.41 g/mol
Exact Mass326.03
IUPAC Name5-(pyridin-3-ylmethylidene)-3-(pyridin-3-ylmethylideneamino)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cccnc2)SC(=S)N1N=Cc1cccnc1
InChIInChI=1S/C15H10N4OS2/c20-14-13(7-11-3-1-5-16-8-11)22-15(21)19(14)18-10-12-4-2-6-17-9-12/h1-10H
InChIKeyWQLRQHVIRZNISN-UHFFFAOYSA-N
XLogP2.71
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-amino-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409494
3-pyridin-3-yl-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3334762
(5Z)-3-propan-2-yl-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 117060495
3-(pyridin-3-ylmethylideneamino)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2731306
5-[(4-fluorophenyl)methylidene]-3-[(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2934934
5-[(3,4-dichlorophenyl)methylidene]-3-[(3,4-dichlorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3548118
3-(4-ethylphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515306
(5Z)-5-[(4-nitrophenyl)methylidene]-3-[(E)-(4-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11835353
(5E)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 137120180
ethyl 2-[4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1401626
(5E)-5-[(4-chlorophenyl)methylidene]-3-[(E)-(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713490
(5E)-3-[(E)-(4-bromophenyl)methylideneamino]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713367

Frequently Asked Questions

What is the IUPAC name of 5-(pyridin-3-ylmethylidene)-3-(pyridin-3-ylmethylideneamino)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-(pyridin-3-ylmethylidene)-3-(pyridin-3-ylmethylideneamino)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3394031) is 5-(pyridin-3-ylmethylidene)-3-(pyridin-3-ylmethylideneamino)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(pyridin-3-ylmethylidene)-3-(pyridin-3-ylmethylideneamino)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(pyridin-3-ylmethylidene)-3-(pyridin-3-ylmethylideneamino)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2cccnc2)SC(=S)N1N=Cc1cccnc1.
What is the InChIKey of 5-(pyridin-3-ylmethylidene)-3-(pyridin-3-ylmethylideneamino)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WQLRQHVIRZNISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4OS2/c20-14-13(7-11-3-1-5-16-8-11)22-15(21)19(14)18-10-12-4-2-6-17-9-12/h1-10H.
What are the key properties of 5-(pyridin-3-ylmethylidene)-3-(pyridin-3-ylmethylideneamino)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-(pyridin-3-ylmethylidene)-3-(pyridin-3-ylmethylideneamino)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 326.41 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyridin-3-ylmethylidene)-3-(pyridin-3-ylmethylideneamino)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3394031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).