6-fluoro-3-methyl-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-1,3-benzothiazol-2-one

C14H9F4N3O2S — CID 145267101

IUPAC6-fluoro-3-methyl-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-1,3-benzothiazol-2-one
SMILESCn1nc(-c2cc3c(cc2F)sc(=O)n3C)c(=O)cc1C(F)(F)F
InChIInChI=1S/C14H9F4N3O2S/c1-20-8-3-6(7(15)4-10(8)24-13(20)23)12-9(22)5-11(14(16,17)18)21(2)19-12/h3-5H,1-2H3
InChIKeyKKBIADIREVNSKV-UHFFFAOYSA-N
MW359.30 g/mol
LogP2.52
Rot. Bonds1

About 6-fluoro-3-methyl-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-1,3-benzothiazol-2-one

6-fluoro-3-methyl-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-1,3-benzothiazol-2-one (PubChem CID 145267101) has the molecular formula C14H9F4N3O2S and a molecular weight of 359.30 g/mol. Its IUPAC name is 6-fluoro-3-methyl-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-fluoro-3-methyl-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-1,3-benzothiazol-2-one
PubChem CID145267101
Molecular FormulaC14H9F4N3O2S
Molecular Weight359.30 g/mol
Exact Mass359.04
IUPAC Name6-fluoro-3-methyl-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-1,3-benzothiazol-2-one
SMILESCn1nc(-c2cc3c(cc2F)sc(=O)n3C)c(=O)cc1C(F)(F)F
InChIInChI=1S/C14H9F4N3O2S/c1-20-8-3-6(7(15)4-10(8)24-13(20)23)12-9(22)5-11(14(16,17)18)21(2)19-12/h3-5H,1-2H3
InChIKeyKKBIADIREVNSKV-UHFFFAOYSA-N
XLogP2.52
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-methyl-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-1,3-benzothiazol-2-one?
The IUPAC name of 6-fluoro-3-methyl-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-1,3-benzothiazol-2-one (CID 145267101) is 6-fluoro-3-methyl-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-fluoro-3-methyl-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-1,3-benzothiazol-2-one?
The canonical SMILES for 6-fluoro-3-methyl-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-1,3-benzothiazol-2-one is Cn1nc(-c2cc3c(cc2F)sc(=O)n3C)c(=O)cc1C(F)(F)F.
What is the InChIKey of 6-fluoro-3-methyl-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-1,3-benzothiazol-2-one?
The InChIKey is KKBIADIREVNSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4N3O2S/c1-20-8-3-6(7(15)4-10(8)24-13(20)23)12-9(22)5-11(14(16,17)18)21(2)19-12/h3-5H,1-2H3.
What are the key properties of 6-fluoro-3-methyl-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-1,3-benzothiazol-2-one?
6-fluoro-3-methyl-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-1,3-benzothiazol-2-one has a molecular weight of 359.30 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-methyl-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 145267101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).