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

C27H22F2N4O2S — CID 69398382

IUPAC2-(2,1,3-benzothiadiazol-4-ylmethyl)-5-(3-fluoro-2-methoxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one
SMILESCOc1c(F)cccc1-c1c(C)nn(Cc2cccc3nsnc23)c(=O)c1CCc1cccc(F)c1
InChIInChI=1S/C27H22F2N4O2S/c1-16-24(20-9-5-10-22(29)26(20)35-2)21(13-12-17-6-3-8-19(28)14-17)27(34)33(30-16)15-18-7-4-11-23-25(18)32-36-31-23/h3-11,14H,12-13,15H2,1-2H3
InChIKeyMWMLCLTXWQJBPW-UHFFFAOYSA-N
MW504.56 g/mol
LogP5.34
Rot. Bonds7

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

2-(2,1,3-benzothiadiazol-4-ylmethyl)-5-(3-fluoro-2-methoxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one (PubChem CID 69398382) has the molecular formula C27H22F2N4O2S and a molecular weight of 504.56 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-4-ylmethyl)-5-(3-fluoro-2-methoxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-4-ylmethyl)-5-(3-fluoro-2-methoxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one
PubChem CID69398382
Molecular FormulaC27H22F2N4O2S
Molecular Weight504.56 g/mol
Exact Mass504.14
IUPAC Name2-(2,1,3-benzothiadiazol-4-ylmethyl)-5-(3-fluoro-2-methoxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one
SMILESCOc1c(F)cccc1-c1c(C)nn(Cc2cccc3nsnc23)c(=O)c1CCc1cccc(F)c1
InChIInChI=1S/C27H22F2N4O2S/c1-16-24(20-9-5-10-22(29)26(20)35-2)21(13-12-17-6-3-8-19(28)14-17)27(34)33(30-16)15-18-7-4-11-23-25(18)32-36-31-23/h3-11,14H,12-13,15H2,1-2H3
InChIKeyMWMLCLTXWQJBPW-UHFFFAOYSA-N
XLogP5.34
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 55.34
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)-5-(3-fluoro-2-methoxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-(2,1,3-benzothiadiazol-4-ylmethyl)-5-(3-fluoro-2-methoxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one (CID 69398382) is 2-(2,1,3-benzothiadiazol-4-ylmethyl)-5-(3-fluoro-2-methoxyphenyl)-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-methoxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-4-ylmethyl)-5-(3-fluoro-2-methoxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one is COc1c(F)cccc1-c1c(C)nn(Cc2cccc3nsnc23)c(=O)c1CCc1cccc(F)c1.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-4-ylmethyl)-5-(3-fluoro-2-methoxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one?
The InChIKey is MWMLCLTXWQJBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N4O2S/c1-16-24(20-9-5-10-22(29)26(20)35-2)21(13-12-17-6-3-8-19(28)14-17)27(34)33(30-16)15-18-7-4-11-23-25(18)32-36-31-23/h3-11,14H,12-13,15H2,1-2H3.
What are the key properties of 2-(2,1,3-benzothiadiazol-4-ylmethyl)-5-(3-fluoro-2-methoxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one?
2-(2,1,3-benzothiadiazol-4-ylmethyl)-5-(3-fluoro-2-methoxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one has a molecular weight of 504.56 g/mol, XLogP of 5.34, 7 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)-5-(3-fluoro-2-methoxyphenyl)-4-[2-(3-fluorophenyl)ethyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 69398382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).