2-hydroxy-5-[3-[(4-methylsulfanylphenyl)methyl]-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl]benzamide

C20H17N5O3S2 — CID 135611102

IUPAC2-hydroxy-5-[3-[(4-methylsulfanylphenyl)methyl]-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl]benzamide
SMILESCSc1ccc(Cc2nnc3n(c2=O)N=C(c2ccc(O)c(C(N)=O)c2)CS3)cc1
InChIInChI=1S/C20H17N5O3S2/c1-29-13-5-2-11(3-6-13)8-15-19(28)25-20(23-22-15)30-10-16(24-25)12-4-7-17(26)14(9-12)18(21)27/h2-7,9,26H,8,10H2,1H3,(H2,21,27)
InChIKeyUZNARZNWELDBQB-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.11
Rot. Bonds5

About 2-hydroxy-5-[3-[(4-methylsulfanylphenyl)methyl]-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl]benzamide

2-hydroxy-5-[3-[(4-methylsulfanylphenyl)methyl]-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl]benzamide (PubChem CID 135611102) has the molecular formula C20H17N5O3S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-hydroxy-5-[3-[(4-methylsulfanylphenyl)methyl]-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl]benzamide.

Molecular Properties

Compound Name2-hydroxy-5-[3-[(4-methylsulfanylphenyl)methyl]-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl]benzamide
PubChem CID135611102
Molecular FormulaC20H17N5O3S2
Molecular Weight439.52 g/mol
Exact Mass439.08
IUPAC Name2-hydroxy-5-[3-[(4-methylsulfanylphenyl)methyl]-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl]benzamide
SMILESCSc1ccc(Cc2nnc3n(c2=O)N=C(c2ccc(O)c(C(N)=O)c2)CS3)cc1
InChIInChI=1S/C20H17N5O3S2/c1-29-13-5-2-11(3-6-13)8-15-19(28)25-20(23-22-15)30-10-16(24-25)12-4-7-17(26)14(9-12)18(21)27/h2-7,9,26H,8,10H2,1H3,(H2,21,27)
InChIKeyUZNARZNWELDBQB-UHFFFAOYSA-N
XLogP2.11
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[3-[(4-methylsulfanylphenyl)methyl]-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl]benzamide?
The IUPAC name of 2-hydroxy-5-[3-[(4-methylsulfanylphenyl)methyl]-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl]benzamide (CID 135611102) is 2-hydroxy-5-[3-[(4-methylsulfanylphenyl)methyl]-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl]benzamide.
What is the SMILES notation for 2-hydroxy-5-[3-[(4-methylsulfanylphenyl)methyl]-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl]benzamide?
The canonical SMILES for 2-hydroxy-5-[3-[(4-methylsulfanylphenyl)methyl]-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl]benzamide is CSc1ccc(Cc2nnc3n(c2=O)N=C(c2ccc(O)c(C(N)=O)c2)CS3)cc1.
What is the InChIKey of 2-hydroxy-5-[3-[(4-methylsulfanylphenyl)methyl]-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl]benzamide?
The InChIKey is UZNARZNWELDBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S2/c1-29-13-5-2-11(3-6-13)8-15-19(28)25-20(23-22-15)30-10-16(24-25)12-4-7-17(26)14(9-12)18(21)27/h2-7,9,26H,8,10H2,1H3,(H2,21,27).
What are the key properties of 2-hydroxy-5-[3-[(4-methylsulfanylphenyl)methyl]-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl]benzamide?
2-hydroxy-5-[3-[(4-methylsulfanylphenyl)methyl]-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl]benzamide has a molecular weight of 439.52 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[3-[(4-methylsulfanylphenyl)methyl]-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-7-yl]benzamide is sourced from PubChem (CID 135611102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).