2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile

C13H5N5OS4 — CID 153332708

IUPAC2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile
SMILESC=CCN1C(=O)C(=C2Sc3nc(C#N)c(C#N)nc3S2)SC1=S
InChIInChI=1S/C13H5N5OS4/c1-2-3-18-11(19)8(21-13(18)20)12-22-9-10(23-12)17-7(5-15)6(4-14)16-9/h2H,1,3H2
InChIKeyMEULURIBHYXMDD-UHFFFAOYSA-N
MW375.49 g/mol
LogP2.63
Rot. Bonds2

About 2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile

2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile (PubChem CID 153332708) has the molecular formula C13H5N5OS4 and a molecular weight of 375.49 g/mol. Its IUPAC name is 2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile.

Molecular Properties

Compound Name2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile
PubChem CID153332708
Molecular FormulaC13H5N5OS4
Molecular Weight375.49 g/mol
Exact Mass374.94
IUPAC Name2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile
SMILESC=CCN1C(=O)C(=C2Sc3nc(C#N)c(C#N)nc3S2)SC1=S
InChIInChI=1S/C13H5N5OS4/c1-2-3-18-11(19)8(21-13(18)20)12-22-9-10(23-12)17-7(5-15)6(4-14)16-9/h2H,1,3H2
InChIKeyMEULURIBHYXMDD-UHFFFAOYSA-N
XLogP2.63
TPSA93.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-([1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 153332706
3-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzonitrile
CID 51322160
3-prop-2-enyl-5-prop-2-enylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 57127546
5-(4-benzylpiperazin-1-yl)-2-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-oxazole-4-carbonitrile
CID 18817768
(5Z)-5-[(4S)-3-ethyl-4-methyl-1,3-thiazolidin-2-ylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 98117320
(5E)-5-[(4R)-3-ethyl-4-methyl-1,3-thiazolidin-2-ylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124512254
3-[[(5Z)-4-methyl-5-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 3034354
(5Z)-5-(1-ethyl-6-methoxyquinolin-2-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6013564
6-(diethylamino)-1-ethyl-4-methyl-2-oxo-5-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 3363347
(5Z)-5-[(2-bromophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7032791
(5Z)-5-(1,7-dimethyl-5-nitro-2-oxoindol-3-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2934505
3-[3-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]propanenitrile
CID 30234196

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile?
The IUPAC name of 2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile (CID 153332708) is 2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile.
What is the SMILES notation for 2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile?
The canonical SMILES for 2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile is C=CCN1C(=O)C(=C2Sc3nc(C#N)c(C#N)nc3S2)SC1=S.
What is the InChIKey of 2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile?
The InChIKey is MEULURIBHYXMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5N5OS4/c1-2-3-18-11(19)8(21-13(18)20)12-22-9-10(23-12)17-7(5-15)6(4-14)16-9/h2H,1,3H2.
What are the key properties of 2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile?
2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile has a molecular weight of 375.49 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-[1,3]dithiolo[4,5-b]pyrazine-5,6-dicarbonitrile is sourced from PubChem (CID 153332708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).