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

C15H8F4N4O2S — CID 145267046

IUPAC2-[6-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-2-oxo-1,3-benzothiazol-3-yl]acetonitrile
SMILESCn1nc(-c2cc3c(cc2F)sc(=O)n3CC#N)c(=O)cc1C(F)(F)F
InChIInChI=1S/C15H8F4N4O2S/c1-22-12(15(17,18)19)6-10(24)13(21-22)7-4-9-11(5-8(7)16)26-14(25)23(9)3-2-20/h4-6H,3H2,1H3
InChIKeyZSEJLORWXAQMQV-UHFFFAOYSA-N
MW384.31 g/mol
LogP2.51
Rot. Bonds2

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

2-[6-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-2-oxo-1,3-benzothiazol-3-yl]acetonitrile (PubChem CID 145267046) has the molecular formula C15H8F4N4O2S and a molecular weight of 384.31 g/mol. Its IUPAC name is 2-[6-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-2-oxo-1,3-benzothiazol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-2-oxo-1,3-benzothiazol-3-yl]acetonitrile
PubChem CID145267046
Molecular FormulaC15H8F4N4O2S
Molecular Weight384.31 g/mol
Exact Mass384.03
IUPAC Name2-[6-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-2-oxo-1,3-benzothiazol-3-yl]acetonitrile
SMILESCn1nc(-c2cc3c(cc2F)sc(=O)n3CC#N)c(=O)cc1C(F)(F)F
InChIInChI=1S/C15H8F4N4O2S/c1-22-12(15(17,18)19)6-10(24)13(21-22)7-4-9-11(5-8(7)16)26-14(25)23(9)3-2-20/h4-6H,3H2,1H3
InChIKeyZSEJLORWXAQMQV-UHFFFAOYSA-N
XLogP2.51
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-2-oxo-1,3-benzothiazol-3-yl]acetonitrile?
The IUPAC name of 2-[6-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-2-oxo-1,3-benzothiazol-3-yl]acetonitrile (CID 145267046) is 2-[6-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-2-oxo-1,3-benzothiazol-3-yl]acetonitrile.
What is the SMILES notation for 2-[6-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-2-oxo-1,3-benzothiazol-3-yl]acetonitrile?
The canonical SMILES for 2-[6-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-2-oxo-1,3-benzothiazol-3-yl]acetonitrile is Cn1nc(-c2cc3c(cc2F)sc(=O)n3CC#N)c(=O)cc1C(F)(F)F.
What is the InChIKey of 2-[6-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-2-oxo-1,3-benzothiazol-3-yl]acetonitrile?
The InChIKey is ZSEJLORWXAQMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F4N4O2S/c1-22-12(15(17,18)19)6-10(24)13(21-22)7-4-9-11(5-8(7)16)26-14(25)23(9)3-2-20/h4-6H,3H2,1H3.
What are the key properties of 2-[6-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-2-oxo-1,3-benzothiazol-3-yl]acetonitrile?
2-[6-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-2-oxo-1,3-benzothiazol-3-yl]acetonitrile has a molecular weight of 384.31 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-2-oxo-1,3-benzothiazol-3-yl]acetonitrile is sourced from PubChem (CID 145267046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).