1-(1,3-benzothiazol-2-yl)-2,2-difluoro-2-phenylethanone;ethane

C17H15F2NOS — CID 143618204

IUPAC1-(1,3-benzothiazol-2-yl)-2,2-difluoro-2-phenylethanone;ethane
SMILESCC.O=C(c1nc2ccccc2s1)C(F)(F)c1ccccc1
InChIInChI=1S/C15H9F2NOS.C2H6/c16-15(17,10-6-2-1-3-7-10)13(19)14-18-11-8-4-5-9-12(11)20-14;1-2/h1-9H;1-2H3
InChIKeyLMRTZJOXUHKOBX-UHFFFAOYSA-N
MW319.38 g/mol
LogP5.30
Rot. Bonds3

About 1-(1,3-benzothiazol-2-yl)-2,2-difluoro-2-phenylethanone;ethane

1-(1,3-benzothiazol-2-yl)-2,2-difluoro-2-phenylethanone;ethane (PubChem CID 143618204) has the molecular formula C17H15F2NOS and a molecular weight of 319.38 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-2,2-difluoro-2-phenylethanone;ethane.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-2,2-difluoro-2-phenylethanone;ethane
PubChem CID143618204
Molecular FormulaC17H15F2NOS
Molecular Weight319.38 g/mol
Exact Mass319.08
IUPAC Name1-(1,3-benzothiazol-2-yl)-2,2-difluoro-2-phenylethanone;ethane
SMILESCC.O=C(c1nc2ccccc2s1)C(F)(F)c1ccccc1
InChIInChI=1S/C15H9F2NOS.C2H6/c16-15(17,10-6-2-1-3-7-10)13(19)14-18-11-8-4-5-9-12(11)20-14;1-2/h1-9H;1-2H3
InChIKeyLMRTZJOXUHKOBX-UHFFFAOYSA-N
XLogP5.30
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.38
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-yl)-2,2,4,4-tetramethylpentan-1-one
CID 126704371
2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid
CID 71758128
2-(1,3-benzothiazol-2-ylsulfanyl)-2,2-difluoroacetic acid
CID 81218211
2-(1,3-benzothiazol-2-yl)-2-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 143886097
N-phenyl-1,3-benzothiazole-2-carboxamide
CID 900706
(4-tert-butylphenyl) 1,3-benzothiazole-2-carboxylate
CID 126196930
2-(1,3-benzothiazol-2-yl)prop-2-enoic acid;methylimino(oxo)methane
CID 175336152
1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one
CID 51508743
sulfanyl 1,3-benzothiazole-2-carboxylate
CID 87987373
1,3-benzothiazole-2-carbonyl(methanidyl)azanium
CID 59280493
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfanylacetate
CID 9035893
1-(1,3-benzothiazol-2-yl)-1-hydroxyiminopropan-2-one
CID 135463874

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-2,2-difluoro-2-phenylethanone;ethane?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-2,2-difluoro-2-phenylethanone;ethane (CID 143618204) is 1-(1,3-benzothiazol-2-yl)-2,2-difluoro-2-phenylethanone;ethane.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-2,2-difluoro-2-phenylethanone;ethane?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-2,2-difluoro-2-phenylethanone;ethane is CC.O=C(c1nc2ccccc2s1)C(F)(F)c1ccccc1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-2,2-difluoro-2-phenylethanone;ethane?
The InChIKey is LMRTZJOXUHKOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2NOS.C2H6/c16-15(17,10-6-2-1-3-7-10)13(19)14-18-11-8-4-5-9-12(11)20-14;1-2/h1-9H;1-2H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-2,2-difluoro-2-phenylethanone;ethane?
1-(1,3-benzothiazol-2-yl)-2,2-difluoro-2-phenylethanone;ethane has a molecular weight of 319.38 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-2,2-difluoro-2-phenylethanone;ethane is sourced from PubChem (CID 143618204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).