5-([1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

C11H7N3O2S3 — CID 153332706

IUPAC5-([1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)SC(=C2Sc3nccnc3S2)C1=O
InChIInChI=1S/C11H7N3O2S3/c1-2-5-14-9(15)6(17-11(14)16)10-18-7-8(19-10)13-4-3-12-7/h2-4H,1,5H2
InChIKeyUZHWXRIFOGDTJL-UHFFFAOYSA-N
MW309.40 g/mol
LogP2.72
Rot. Bonds2

About 5-([1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

5-([1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (PubChem CID 153332706) has the molecular formula C11H7N3O2S3 and a molecular weight of 309.40 g/mol. Its IUPAC name is 5-([1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-([1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
PubChem CID153332706
Molecular FormulaC11H7N3O2S3
Molecular Weight309.40 g/mol
Exact Mass308.97
IUPAC Name5-([1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)SC(=C2Sc3nccnc3S2)C1=O
InChIInChI=1S/C11H7N3O2S3/c1-2-5-14-9(15)6(17-11(14)16)10-18-7-8(19-10)13-4-3-12-7/h2-4H,1,5H2
InChIKeyUZHWXRIFOGDTJL-UHFFFAOYSA-N
XLogP2.72
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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
(5Z)-5-[[4-(4-methylphenyl)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 88888187
(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 88888294
5-[3-(furan-2-yl)prop-2-enylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1279205
1,3-bis(prop-2-enyl)-1,3-diazetidine-2,4-dione
CID 15620660
5-[(5-methylfuran-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 2929956
5-[(1-methylpyrrol-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 2938351
(5E)-5-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126110430
(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126073511
(5Z)-3-prop-2-enyl-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2175533
(5E)-5-[(1-methylindol-3-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1301236
(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one
CID 3091214

Frequently Asked Questions

What is the IUPAC name of 5-([1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-([1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (CID 153332706) is 5-([1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-([1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-([1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is C=CCN1C(=O)SC(=C2Sc3nccnc3S2)C1=O.
What is the InChIKey of 5-([1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The InChIKey is UZHWXRIFOGDTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O2S3/c1-2-5-14-9(15)6(17-11(14)16)10-18-7-8(19-10)13-4-3-12-7/h2-4H,1,5H2.
What are the key properties of 5-([1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
5-([1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-3-prop-2-enyl-1,3-thiazolidine-2,4-dione has a molecular weight of 309.40 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-([1,3]dithiolo[4,5-b]pyrazin-2-ylidene)-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 153332706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).