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

C15H11N3OS2 — CID 6364905

IUPAC(5E)-3-(pyridin-4-ylmethyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2cccnc2)SC(=S)N1Cc1ccncc1
InChIInChI=1S/C15H11N3OS2/c19-14-13(8-12-2-1-5-17-9-12)21-15(20)18(14)10-11-3-6-16-7-4-11/h1-9H,10H2/b13-8+
InChIKeySOZIQYHRKWVVMZ-MDWZMJQESA-N
MW313.41 g/mol
LogP2.88
Rot. Bonds3

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

(5E)-3-(pyridin-4-ylmethyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6364905) has the molecular formula C15H11N3OS2 and a molecular weight of 313.41 g/mol. Its IUPAC name is (5E)-3-(pyridin-4-ylmethyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(pyridin-4-ylmethyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6364905
Molecular FormulaC15H11N3OS2
Molecular Weight313.41 g/mol
Exact Mass313.03
IUPAC Name(5E)-3-(pyridin-4-ylmethyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2cccnc2)SC(=S)N1Cc1ccncc1
InChIInChI=1S/C15H11N3OS2/c19-14-13(8-12-2-1-5-17-9-12)21-15(20)18(14)10-11-3-6-16-7-4-11/h1-9H,10H2/b13-8+
InChIKeySOZIQYHRKWVVMZ-MDWZMJQESA-N
XLogP2.88
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 52.88
H-Bond Donors ≤ 50
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 (5E)-3-(pyridin-4-ylmethyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(pyridin-4-ylmethyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6364905) is (5E)-3-(pyridin-4-ylmethyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(pyridin-4-ylmethyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(pyridin-4-ylmethyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2cccnc2)SC(=S)N1Cc1ccncc1.
What is the InChIKey of (5E)-3-(pyridin-4-ylmethyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SOZIQYHRKWVVMZ-MDWZMJQESA-N. The full InChI is InChI=1S/C15H11N3OS2/c19-14-13(8-12-2-1-5-17-9-12)21-15(20)18(14)10-11-3-6-16-7-4-11/h1-9H,10H2/b13-8+.
What are the key properties of (5E)-3-(pyridin-4-ylmethyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(pyridin-4-ylmethyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 313.41 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(pyridin-4-ylmethyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6364905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).