2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methylamino]-6-(trifluoromethyl)pyridazin-3-one

C20H15F3N4O2S — CID 3827041

IUPAC2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methylamino]-6-(trifluoromethyl)pyridazin-3-one
SMILESCOc1ccc(CNc2cc(C(F)(F)F)nn(-c3nc4ccccc4s3)c2=O)cc1
InChIInChI=1S/C20H15F3N4O2S/c1-29-13-8-6-12(7-9-13)11-24-15-10-17(20(21,22)23)26-27(18(15)28)19-25-14-4-2-3-5-16(14)30-19/h2-10,24H,11H2,1H3
InChIKeyYFCYPTNQGJMXTI-UHFFFAOYSA-N
MW432.43 g/mol
LogP4.48
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methylamino]-6-(trifluoromethyl)pyridazin-3-one

2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methylamino]-6-(trifluoromethyl)pyridazin-3-one (PubChem CID 3827041) has the molecular formula C20H15F3N4O2S and a molecular weight of 432.43 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methylamino]-6-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methylamino]-6-(trifluoromethyl)pyridazin-3-one
PubChem CID3827041
Molecular FormulaC20H15F3N4O2S
Molecular Weight432.43 g/mol
Exact Mass432.09
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methylamino]-6-(trifluoromethyl)pyridazin-3-one
SMILESCOc1ccc(CNc2cc(C(F)(F)F)nn(-c3nc4ccccc4s3)c2=O)cc1
InChIInChI=1S/C20H15F3N4O2S/c1-29-13-8-6-12(7-9-13)11-24-15-10-17(20(21,22)23)26-27(18(15)28)19-25-14-4-2-3-5-16(14)30-19/h2-10,24H,11H2,1H3
InChIKeyYFCYPTNQGJMXTI-UHFFFAOYSA-N
XLogP4.48
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methylamino]-6-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methylamino]-6-(trifluoromethyl)pyridazin-3-one (CID 3827041) is 2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methylamino]-6-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methylamino]-6-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methylamino]-6-(trifluoromethyl)pyridazin-3-one is COc1ccc(CNc2cc(C(F)(F)F)nn(-c3nc4ccccc4s3)c2=O)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methylamino]-6-(trifluoromethyl)pyridazin-3-one?
The InChIKey is YFCYPTNQGJMXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2S/c1-29-13-8-6-12(7-9-13)11-24-15-10-17(20(21,22)23)26-27(18(15)28)19-25-14-4-2-3-5-16(14)30-19/h2-10,24H,11H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methylamino]-6-(trifluoromethyl)pyridazin-3-one?
2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methylamino]-6-(trifluoromethyl)pyridazin-3-one has a molecular weight of 432.43 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)methylamino]-6-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 3827041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).