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

C12H9N5OS2 — CID 5203282

IUPAC5-imino-3-methylsulfanyl-6-(pyridin-3-ylmethylidene)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2cccnc2)C(=O)N=C2SN=C(SC)N21
InChIInChI=1S/C12H9N5OS2/c1-19-12-16-20-11-15-10(18)8(9(13)17(11)12)5-7-3-2-4-14-6-7/h2-6,13H,1H3/b8-5?,13-9+
InChIKeyMJRYGDUENGLINS-WMHQSUSYSA-N
MW303.37 g/mol
LogP2.02
Rot. Bonds1

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

5-imino-3-methylsulfanyl-6-(pyridin-3-ylmethylidene)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (PubChem CID 5203282) has the molecular formula C12H9N5OS2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 5-imino-3-methylsulfanyl-6-(pyridin-3-ylmethylidene)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-imino-3-methylsulfanyl-6-(pyridin-3-ylmethylidene)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
PubChem CID5203282
Molecular FormulaC12H9N5OS2
Molecular Weight303.37 g/mol
Exact Mass303.02
IUPAC Name5-imino-3-methylsulfanyl-6-(pyridin-3-ylmethylidene)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2cccnc2)C(=O)N=C2SN=C(SC)N21
InChIInChI=1S/C12H9N5OS2/c1-19-12-16-20-11-15-10(18)8(9(13)17(11)12)5-7-3-2-4-14-6-7/h2-6,13H,1H3/b8-5?,13-9+
InChIKeyMJRYGDUENGLINS-WMHQSUSYSA-N
XLogP2.02
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.02
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

(6Z)-6-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46505238
(6Z)-6-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46253159
(6Z)-5-imino-6-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 6074733
(6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46505239
(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
(6Z)-6-[[3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46505220
[2-chloro-4-[(Z)-(5-imino-3-methylsulfanyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]-6-methoxyphenyl] furan-2-carboxylate
CID 46505272
[2-ethoxy-4-[(Z)-(5-imino-3-methylsulfanyl-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 46248218
(6Z)-6-[[4-(diethylamino)phenyl]methylidene]-5-imino-3-propan-2-ylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46248140
5-imino-6-(pyridin-3-ylmethylidene)-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2928008
(6Z)-6-[[1-(5-chloro-2-methoxyphenyl)pyrrol-2-yl]methylidene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46253167
3-ethylsulfanyl-6-(furan-2-ylmethylidene)-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 4196718

Frequently Asked Questions

What is the IUPAC name of 5-imino-3-methylsulfanyl-6-(pyridin-3-ylmethylidene)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The IUPAC name of 5-imino-3-methylsulfanyl-6-(pyridin-3-ylmethylidene)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (CID 5203282) is 5-imino-3-methylsulfanyl-6-(pyridin-3-ylmethylidene)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-imino-3-methylsulfanyl-6-(pyridin-3-ylmethylidene)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The canonical SMILES for 5-imino-3-methylsulfanyl-6-(pyridin-3-ylmethylidene)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cccnc2)C(=O)N=C2SN=C(SC)N21.
What is the InChIKey of 5-imino-3-methylsulfanyl-6-(pyridin-3-ylmethylidene)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
The InChIKey is MJRYGDUENGLINS-WMHQSUSYSA-N. The full InChI is InChI=1S/C12H9N5OS2/c1-19-12-16-20-11-15-10(18)8(9(13)17(11)12)5-7-3-2-4-14-6-7/h2-6,13H,1H3/b8-5?,13-9+.
What are the key properties of 5-imino-3-methylsulfanyl-6-(pyridin-3-ylmethylidene)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?
5-imino-3-methylsulfanyl-6-(pyridin-3-ylmethylidene)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one has a molecular weight of 303.37 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-3-methylsulfanyl-6-(pyridin-3-ylmethylidene)-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is sourced from PubChem (CID 5203282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).