3-ethylsulfanyl-6-(furan-2-ylmethylidene)-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

C12H10N4O2S2 — CID 4196718

IUPAC3-ethylsulfanyl-6-(furan-2-ylmethylidene)-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccco2)C(=O)N=C2SN=C(SCC)N21
InChIInChI=1S/C12H10N4O2S2/c1-2-19-12-15-20-11-14-10(17)8(9(13)16(11)12)6-7-4-3-5-18-7/h3-6,13H,2H2,1H3/b8-6?,13-9+
InChIKeyZICGBJIUESFIKQ-AIWHIMKQSA-N
MW306.37 g/mol
LogP2.61
Rot. Bonds2

About 3-ethylsulfanyl-6-(furan-2-ylmethylidene)-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one

3-ethylsulfanyl-6-(furan-2-ylmethylidene)-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (PubChem CID 4196718) has the molecular formula C12H10N4O2S2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 3-ethylsulfanyl-6-(furan-2-ylmethylidene)-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-ethylsulfanyl-6-(furan-2-ylmethylidene)-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
PubChem CID4196718
Molecular FormulaC12H10N4O2S2
Molecular Weight306.37 g/mol
Exact Mass306.02
IUPAC Name3-ethylsulfanyl-6-(furan-2-ylmethylidene)-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccco2)C(=O)N=C2SN=C(SCC)N21
InChIInChI=1S/C12H10N4O2S2/c1-2-19-12-15-20-11-14-10(17)8(9(13)16(11)12)6-7-4-3-5-18-7/h3-6,13H,2H2,1H3/b8-6?,13-9+
InChIKeyZICGBJIUESFIKQ-AIWHIMKQSA-N
XLogP2.61
TPSA82.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethylsulfanyl-5-imino-6-[(4-methylphenyl)methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 3496638
(6Z)-3-ethylsulfanyl-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46253172
(6Z)-3-ethylsulfanyl-6-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46505301
(6Z)-3-ethylsulfanyl-5-imino-6-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251520
3-(furan-2-ylmethylidene)-4-imino-7,8-dimethylpyrimido[2,1-b][1,3]benzothiazol-2-one
CID 4889847
(6Z)-3-ethylsulfanyl-5-imino-6-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46505313
(6Z)-3-ethylsulfanyl-5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46505281
[4-[(Z)-(3-ethylsulfanyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 46505316
3-benzylsulfanyl-6-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 3824337
(6Z)-6-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-5-imino-3-propan-2-ylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46255019
(6Z)-6-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46505225
5-imino-3-methylsulfanyl-6-(pyridin-3-ylmethylidene)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 5203282

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-6-(furan-2-ylmethylidene)-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The IUPAC name of 3-ethylsulfanyl-6-(furan-2-ylmethylidene)-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (CID 4196718) is 3-ethylsulfanyl-6-(furan-2-ylmethylidene)-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-ethylsulfanyl-6-(furan-2-ylmethylidene)-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The canonical SMILES for 3-ethylsulfanyl-6-(furan-2-ylmethylidene)-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccco2)C(=O)N=C2SN=C(SCC)N21.
What is the InChIKey of 3-ethylsulfanyl-6-(furan-2-ylmethylidene)-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The InChIKey is ZICGBJIUESFIKQ-AIWHIMKQSA-N. The full InChI is InChI=1S/C12H10N4O2S2/c1-2-19-12-15-20-11-14-10(17)8(9(13)16(11)12)6-7-4-3-5-18-7/h3-6,13H,2H2,1H3/b8-6?,13-9+.
What are the key properties of 3-ethylsulfanyl-6-(furan-2-ylmethylidene)-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
3-ethylsulfanyl-6-(furan-2-ylmethylidene)-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one has a molecular weight of 306.37 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-6-(furan-2-ylmethylidene)-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is sourced from PubChem (CID 4196718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).