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

C13H12N2O3S3 — CID 5331210

IUPAC(5Z)-3-(1,1-dioxothiolan-3-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccncc2)SC(=S)N1C1CCS(=O)(=O)C1
InChIInChI=1S/C13H12N2O3S3/c16-12-11(7-9-1-4-14-5-2-9)20-13(19)15(12)10-3-6-21(17,18)8-10/h1-2,4-5,7,10H,3,6,8H2/b11-7-
InChIKeyPHPRQMHXHIMMIV-XFFZJAGNSA-N
MW340.45 g/mol
LogP1.47
Rot. Bonds2

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

(5Z)-3-(1,1-dioxothiolan-3-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5331210) has the molecular formula C13H12N2O3S3 and a molecular weight of 340.45 g/mol. Its IUPAC name is (5Z)-3-(1,1-dioxothiolan-3-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(1,1-dioxothiolan-3-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5331210
Molecular FormulaC13H12N2O3S3
Molecular Weight340.45 g/mol
Exact Mass340.00
IUPAC Name(5Z)-3-(1,1-dioxothiolan-3-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccncc2)SC(=S)N1C1CCS(=O)(=O)C1
InChIInChI=1S/C13H12N2O3S3/c16-12-11(7-9-1-4-14-5-2-9)20-13(19)15(12)10-3-6-21(17,18)8-10/h1-2,4-5,7,10H,3,6,8H2/b11-7-
InChIKeyPHPRQMHXHIMMIV-XFFZJAGNSA-N
XLogP1.47
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.47
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(1,1-dioxothiolan-3-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(1,1-dioxothiolan-3-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5331210) is (5Z)-3-(1,1-dioxothiolan-3-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(1,1-dioxothiolan-3-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(1,1-dioxothiolan-3-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccncc2)SC(=S)N1C1CCS(=O)(=O)C1.
What is the InChIKey of (5Z)-3-(1,1-dioxothiolan-3-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PHPRQMHXHIMMIV-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H12N2O3S3/c16-12-11(7-9-1-4-14-5-2-9)20-13(19)15(12)10-3-6-21(17,18)8-10/h1-2,4-5,7,10H,3,6,8H2/b11-7-.
What are the key properties of (5Z)-3-(1,1-dioxothiolan-3-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(1,1-dioxothiolan-3-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 340.45 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(1,1-dioxothiolan-3-yl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5331210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).