2-(2-fluoro-5-methylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one

C16H16FNOS — CID 107931853

IUPAC2-(2-fluoro-5-methylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCc1ccc(F)c(-c2nc3c(s2)C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C16H16FNOS/c1-9-4-5-11(17)10(6-9)15-18-12-7-16(2,3)8-13(19)14(12)20-15/h4-6H,7-8H2,1-3H3
InChIKeyYEUCTMKKKLWISB-UHFFFAOYSA-N
MW289.38 g/mol
LogP4.41
Rot. Bonds1

About 2-(2-fluoro-5-methylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one

2-(2-fluoro-5-methylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 107931853) has the molecular formula C16H16FNOS and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-(2-fluoro-5-methylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-(2-fluoro-5-methylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID107931853
Molecular FormulaC16H16FNOS
Molecular Weight289.38 g/mol
Exact Mass289.09
IUPAC Name2-(2-fluoro-5-methylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCc1ccc(F)c(-c2nc3c(s2)C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C16H16FNOS/c1-9-4-5-11(17)10(6-9)15-18-12-7-16(2,3)8-13(19)14(12)20-15/h4-6H,7-8H2,1-3H3
InChIKeyYEUCTMKKKLWISB-UHFFFAOYSA-N
XLogP4.41
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-difluorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 62794949
2-(3-chloro-4-fluorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 63088995
2-(2,5-dimethylthiophen-3-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 55032707
2-(2,3-dimethylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 62091839
2-(2,3-dichlorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 63446963
2-(3,4-dichlorophenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 63447005
5,5-dimethyl-2-(3-methylfuran-2-yl)-4,6-dihydro-1,3-benzothiazol-7-one
CID 104806294
5,5-dimethyl-2-thiophen-2-yl-4,6-dihydro-1,3-benzothiazol-7-one
CID 55032657
N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-2-hydroxy-5-methylbenzamide
CID 112833798
2-amino-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 587874
2-[(2-fluorophenyl)methyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 62090246
2-(3-fluoro-N-methylanilino)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 62749785

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-5-methylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 2-(2-fluoro-5-methylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (CID 107931853) is 2-(2-fluoro-5-methylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-(2-fluoro-5-methylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 2-(2-fluoro-5-methylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is Cc1ccc(F)c(-c2nc3c(s2)C(=O)CC(C)(C)C3)c1.
What is the InChIKey of 2-(2-fluoro-5-methylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is YEUCTMKKKLWISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNOS/c1-9-4-5-11(17)10(6-9)15-18-12-7-16(2,3)8-13(19)14(12)20-15/h4-6H,7-8H2,1-3H3.
What are the key properties of 2-(2-fluoro-5-methylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
2-(2-fluoro-5-methylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 289.38 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-5-methylphenyl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 107931853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).