2-(2,1,3-benzothiadiazol-4-ylmethyl)-5-(3-fluoro-2-hydroxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one

C26H20F2N4O2S — CID 16678476

IUPAC2-(2,1,3-benzothiadiazol-4-ylmethyl)-5-(3-fluoro-2-hydroxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one
SMILESCc1nn(Cc2cccc3nsnc23)c(=O)c(CCc2cccc(F)c2)c1-c1cccc(F)c1O
InChIInChI=1S/C26H20F2N4O2S/c1-15-23(19-8-4-9-21(28)25(19)33)20(12-11-16-5-2-7-18(27)13-16)26(34)32(29-15)14-17-6-3-10-22-24(17)31-35-30-22/h2-10,13,33H,11-12,14H2,1H3
InChIKeyGIXCHVGKOWBRPZ-UHFFFAOYSA-N
MW490.54 g/mol
LogP5.04
Rot. Bonds6

About 2-(2,1,3-benzothiadiazol-4-ylmethyl)-5-(3-fluoro-2-hydroxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one

2-(2,1,3-benzothiadiazol-4-ylmethyl)-5-(3-fluoro-2-hydroxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one (PubChem CID 16678476) has the molecular formula C26H20F2N4O2S and a molecular weight of 490.54 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-ylmethyl)-5-(3-fluoro-2-hydroxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-ylmethyl)-5-(3-fluoro-2-hydroxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one
PubChem CID16678476
Molecular FormulaC26H20F2N4O2S
Molecular Weight490.54 g/mol
Exact Mass490.13
IUPAC Name2-(2,1,3-benzothiadiazol-4-ylmethyl)-5-(3-fluoro-2-hydroxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one
SMILESCc1nn(Cc2cccc3nsnc23)c(=O)c(CCc2cccc(F)c2)c1-c1cccc(F)c1O
InChIInChI=1S/C26H20F2N4O2S/c1-15-23(19-8-4-9-21(28)25(19)33)20(12-11-16-5-2-7-18(27)13-16)26(34)32(29-15)14-17-6-3-10-22-24(17)31-35-30-22/h2-10,13,33H,11-12,14H2,1H3
InChIKeyGIXCHVGKOWBRPZ-UHFFFAOYSA-N
XLogP5.04
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.54
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylmethyl)-5-(3-fluoro-2-hydroxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylmethyl)-5-(3-fluoro-2-hydroxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one (CID 16678476) is 2-(2,1,3-benzothiadiazol-4-ylmethyl)-5-(3-fluoro-2-hydroxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-4-ylmethyl)-5-(3-fluoro-2-hydroxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-ylmethyl)-5-(3-fluoro-2-hydroxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one is Cc1nn(Cc2cccc3nsnc23)c(=O)c(CCc2cccc(F)c2)c1-c1cccc(F)c1O.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-ylmethyl)-5-(3-fluoro-2-hydroxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one?
The InChIKey is GIXCHVGKOWBRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N4O2S/c1-15-23(19-8-4-9-21(28)25(19)33)20(12-11-16-5-2-7-18(27)13-16)26(34)32(29-15)14-17-6-3-10-22-24(17)31-35-30-22/h2-10,13,33H,11-12,14H2,1H3.
What are the key properties of 2-(2,1,3-benzothiadiazol-4-ylmethyl)-5-(3-fluoro-2-hydroxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one?
2-(2,1,3-benzothiadiazol-4-ylmethyl)-5-(3-fluoro-2-hydroxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one has a molecular weight of 490.54 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-4-ylmethyl)-5-(3-fluoro-2-hydroxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 16678476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).