2-(2,1,3-benzothiadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one

C33H27FN4O2S — CID 69399319

IUPAC2-(2,1,3-benzothiadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one
SMILESCc1nn(Cc2cccc3nsnc23)c(=O)c(CCc2cccc(F)c2)c1-c1ccccc1OCc1ccccc1
InChIInChI=1S/C33H27FN4O2S/c1-22-31(27-14-5-6-16-30(27)40-21-24-9-3-2-4-10-24)28(18-17-23-11-7-13-26(34)19-23)33(39)38(35-22)20-25-12-8-15-29-32(25)37-41-36-29/h2-16,19H,17-18,20-21H2,1H3
InChIKeyDNJCEWUAFNAQIT-UHFFFAOYSA-N
MW562.67 g/mol
LogP6.78
Rot. Bonds9

About 2-(2,1,3-benzothiadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one

2-(2,1,3-benzothiadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one (PubChem CID 69399319) has the molecular formula C33H27FN4O2S and a molecular weight of 562.67 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one
PubChem CID69399319
Molecular FormulaC33H27FN4O2S
Molecular Weight562.67 g/mol
Exact Mass562.18
IUPAC Name2-(2,1,3-benzothiadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one
SMILESCc1nn(Cc2cccc3nsnc23)c(=O)c(CCc2cccc(F)c2)c1-c1ccccc1OCc1ccccc1
InChIInChI=1S/C33H27FN4O2S/c1-22-31(27-14-5-6-16-30(27)40-21-24-9-3-2-4-10-24)28(18-17-23-11-7-13-26(34)19-23)33(39)38(35-22)20-25-12-8-15-29-32(25)37-41-36-29/h2-16,19H,17-18,20-21H2,1H3
InChIKeyDNJCEWUAFNAQIT-UHFFFAOYSA-N
XLogP6.78
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one (CID 69399319) is 2-(2,1,3-benzothiadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one is Cc1nn(Cc2cccc3nsnc23)c(=O)c(CCc2cccc(F)c2)c1-c1ccccc1OCc1ccccc1.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one?
The InChIKey is DNJCEWUAFNAQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN4O2S/c1-22-31(27-14-5-6-16-30(27)40-21-24-9-3-2-4-10-24)28(18-17-23-11-7-13-26(34)19-23)33(39)38(35-22)20-25-12-8-15-29-32(25)37-41-36-29/h2-16,19H,17-18,20-21H2,1H3.
What are the key properties of 2-(2,1,3-benzothiadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one?
2-(2,1,3-benzothiadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one has a molecular weight of 562.67 g/mol, XLogP of 6.78, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-6-methyl-5-(2-phenylmethoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 69399319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).