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

C16H13F4N3O2S — CID 145267120

IUPAC6-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-3-propan-2-yl-1,3-benzothiazol-2-one
SMILESCC(C)n1c(=O)sc2cc(F)c(-c3nn(C)c(C(F)(F)F)cc3=O)cc21
InChIInChI=1S/C16H13F4N3O2S/c1-7(2)23-10-4-8(9(17)5-12(10)26-15(23)25)14-11(24)6-13(16(18,19)20)22(3)21-14/h4-7H,1-3H3
InChIKeyHIWOQEREFYVGEC-UHFFFAOYSA-N
MW387.36 g/mol
LogP3.56
Rot. Bonds2

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

6-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-3-propan-2-yl-1,3-benzothiazol-2-one (PubChem CID 145267120) has the molecular formula C16H13F4N3O2S and a molecular weight of 387.36 g/mol. Its IUPAC name is 6-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-3-propan-2-yl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-3-propan-2-yl-1,3-benzothiazol-2-one
PubChem CID145267120
Molecular FormulaC16H13F4N3O2S
Molecular Weight387.36 g/mol
Exact Mass387.07
IUPAC Name6-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-3-propan-2-yl-1,3-benzothiazol-2-one
SMILESCC(C)n1c(=O)sc2cc(F)c(-c3nn(C)c(C(F)(F)F)cc3=O)cc21
InChIInChI=1S/C16H13F4N3O2S/c1-7(2)23-10-4-8(9(17)5-12(10)26-15(23)25)14-11(24)6-13(16(18,19)20)22(3)21-14/h4-7H,1-3H3
InChIKeyHIWOQEREFYVGEC-UHFFFAOYSA-N
XLogP3.56
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-fluoro-3-methyl-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-1,3-benzothiazol-2-one
CID 145267101
2-[6-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-2-oxo-1,3-benzothiazol-3-yl]acetonitrile
CID 145267046
3-(6-fluoro-2-oxo-3-propan-2-yl-1,3-benzothiazol-5-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 67849057
3-(2-fluoro-4-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyridazin-4-one
CID 145267088
2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzenesulfonyl chloride
CID 145266943
2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoyl chloride
CID 145267038
2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid
CID 145267044
N-[4-fluoro-2-methyl-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]acetamide
CID 147441614
N-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]acetamide
CID 145266827
N-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]formamide
CID 145266832
ethyl 2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoate
CID 145266926
methyl 2-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenoxy]acetate
CID 145267015

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-3-propan-2-yl-1,3-benzothiazol-2-one?
The IUPAC name of 6-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-3-propan-2-yl-1,3-benzothiazol-2-one (CID 145267120) is 6-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-3-propan-2-yl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-3-propan-2-yl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-3-propan-2-yl-1,3-benzothiazol-2-one is CC(C)n1c(=O)sc2cc(F)c(-c3nn(C)c(C(F)(F)F)cc3=O)cc21.
What is the InChIKey of 6-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-3-propan-2-yl-1,3-benzothiazol-2-one?
The InChIKey is HIWOQEREFYVGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N3O2S/c1-7(2)23-10-4-8(9(17)5-12(10)26-15(23)25)14-11(24)6-13(16(18,19)20)22(3)21-14/h4-7H,1-3H3.
What are the key properties of 6-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-3-propan-2-yl-1,3-benzothiazol-2-one?
6-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-3-propan-2-yl-1,3-benzothiazol-2-one has a molecular weight of 387.36 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-3-propan-2-yl-1,3-benzothiazol-2-one is sourced from PubChem (CID 145267120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).