4-hydroxy-5-(7-methyl-2H-1,2,4-benzothiadiazin-3-yl)-3-thiophen-2-yl-1H-pyridazin-6-one

C16H12N4O2S2 — CID 143717781

IUPAC4-hydroxy-5-(7-methyl-2H-1,2,4-benzothiadiazin-3-yl)-3-thiophen-2-yl-1H-pyridazin-6-one
SMILESCc1ccc2c(c1)SNC(c1c(O)c(-c3cccs3)n[nH]c1=O)=N2
InChIInChI=1S/C16H12N4O2S2/c1-8-4-5-9-11(7-8)24-20-15(17-9)12-14(21)13(18-19-16(12)22)10-3-2-6-23-10/h2-7H,1H3,(H,17,20)(H2,19,21,22)
InChIKeyNBDUUSAIHLHVLW-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.20
Rot. Bonds2

About 4-hydroxy-5-(7-methyl-2H-1,2,4-benzothiadiazin-3-yl)-3-thiophen-2-yl-1H-pyridazin-6-one

4-hydroxy-5-(7-methyl-2H-1,2,4-benzothiadiazin-3-yl)-3-thiophen-2-yl-1H-pyridazin-6-one (PubChem CID 143717781) has the molecular formula C16H12N4O2S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 4-hydroxy-5-(7-methyl-2H-1,2,4-benzothiadiazin-3-yl)-3-thiophen-2-yl-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-(7-methyl-2H-1,2,4-benzothiadiazin-3-yl)-3-thiophen-2-yl-1H-pyridazin-6-one
PubChem CID143717781
Molecular FormulaC16H12N4O2S2
Molecular Weight356.43 g/mol
Exact Mass356.04
IUPAC Name4-hydroxy-5-(7-methyl-2H-1,2,4-benzothiadiazin-3-yl)-3-thiophen-2-yl-1H-pyridazin-6-one
SMILESCc1ccc2c(c1)SNC(c1c(O)c(-c3cccs3)n[nH]c1=O)=N2
InChIInChI=1S/C16H12N4O2S2/c1-8-4-5-9-11(7-8)24-20-15(17-9)12-14(21)13(18-19-16(12)22)10-3-2-6-23-10/h2-7H,1H3,(H,17,20)(H2,19,21,22)
InChIKeyNBDUUSAIHLHVLW-UHFFFAOYSA-N
XLogP3.20
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(7-methyl-2H-1,2,4-benzothiadiazin-3-yl)-3-thiophen-2-yl-1H-pyridazin-6-one?
The IUPAC name of 4-hydroxy-5-(7-methyl-2H-1,2,4-benzothiadiazin-3-yl)-3-thiophen-2-yl-1H-pyridazin-6-one (CID 143717781) is 4-hydroxy-5-(7-methyl-2H-1,2,4-benzothiadiazin-3-yl)-3-thiophen-2-yl-1H-pyridazin-6-one.
What is the SMILES notation for 4-hydroxy-5-(7-methyl-2H-1,2,4-benzothiadiazin-3-yl)-3-thiophen-2-yl-1H-pyridazin-6-one?
The canonical SMILES for 4-hydroxy-5-(7-methyl-2H-1,2,4-benzothiadiazin-3-yl)-3-thiophen-2-yl-1H-pyridazin-6-one is Cc1ccc2c(c1)SNC(c1c(O)c(-c3cccs3)n[nH]c1=O)=N2.
What is the InChIKey of 4-hydroxy-5-(7-methyl-2H-1,2,4-benzothiadiazin-3-yl)-3-thiophen-2-yl-1H-pyridazin-6-one?
The InChIKey is NBDUUSAIHLHVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S2/c1-8-4-5-9-11(7-8)24-20-15(17-9)12-14(21)13(18-19-16(12)22)10-3-2-6-23-10/h2-7H,1H3,(H,17,20)(H2,19,21,22).
What are the key properties of 4-hydroxy-5-(7-methyl-2H-1,2,4-benzothiadiazin-3-yl)-3-thiophen-2-yl-1H-pyridazin-6-one?
4-hydroxy-5-(7-methyl-2H-1,2,4-benzothiadiazin-3-yl)-3-thiophen-2-yl-1H-pyridazin-6-one has a molecular weight of 356.43 g/mol, XLogP of 3.20, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(7-methyl-2H-1,2,4-benzothiadiazin-3-yl)-3-thiophen-2-yl-1H-pyridazin-6-one is sourced from PubChem (CID 143717781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).