3-hydroxy-4-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)iminomethyl]-2H-isoquinolin-1-one

C13H10N4O2S2 — CID 137153760

IUPAC3-hydroxy-4-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)iminomethyl]-2H-isoquinolin-1-one
SMILESCSc1nsc(N=Cc2c(O)[nH]c(=O)c3ccccc23)n1
InChIInChI=1S/C13H10N4O2S2/c1-20-13-16-12(21-17-13)14-6-9-7-4-2-3-5-8(7)10(18)15-11(9)19/h2-6H,1H3,(H2,15,18,19)
InChIKeyLDXYUNXYEVKCQF-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.56
Rot. Bonds3

About 3-hydroxy-4-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)iminomethyl]-2H-isoquinolin-1-one

3-hydroxy-4-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)iminomethyl]-2H-isoquinolin-1-one (PubChem CID 137153760) has the molecular formula C13H10N4O2S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-hydroxy-4-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)iminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)iminomethyl]-2H-isoquinolin-1-one
PubChem CID137153760
Molecular FormulaC13H10N4O2S2
Molecular Weight318.38 g/mol
Exact Mass318.02
IUPAC Name3-hydroxy-4-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)iminomethyl]-2H-isoquinolin-1-one
SMILESCSc1nsc(N=Cc2c(O)[nH]c(=O)c3ccccc23)n1
InChIInChI=1S/C13H10N4O2S2/c1-20-13-16-12(21-17-13)14-6-9-7-4-2-3-5-8(7)10(18)15-11(9)19/h2-6H,1H3,(H2,15,18,19)
InChIKeyLDXYUNXYEVKCQF-UHFFFAOYSA-N
XLogP2.56
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)iminomethyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)iminomethyl]-2H-isoquinolin-1-one (CID 137153760) is 3-hydroxy-4-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)iminomethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)iminomethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)iminomethyl]-2H-isoquinolin-1-one is CSc1nsc(N=Cc2c(O)[nH]c(=O)c3ccccc23)n1.
What is the InChIKey of 3-hydroxy-4-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)iminomethyl]-2H-isoquinolin-1-one?
The InChIKey is LDXYUNXYEVKCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S2/c1-20-13-16-12(21-17-13)14-6-9-7-4-2-3-5-8(7)10(18)15-11(9)19/h2-6H,1H3,(H2,15,18,19).
What are the key properties of 3-hydroxy-4-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)iminomethyl]-2H-isoquinolin-1-one?
3-hydroxy-4-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)iminomethyl]-2H-isoquinolin-1-one has a molecular weight of 318.38 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)iminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 137153760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).