2-[(2-fluorophenyl)methyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one

C16H16FNOS — CID 62090246

IUPAC2-[(2-fluorophenyl)methyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(Cc3ccccc3F)nc2C1
InChIInChI=1S/C16H16FNOS/c1-16(2)8-12-15(13(19)9-16)20-14(18-12)7-10-5-3-4-6-11(10)17/h3-6H,7-9H2,1-2H3
InChIKeyJRQSHHPKBSECMX-UHFFFAOYSA-N
MW289.37 g/mol
LogP4.03
Rot. Bonds2

About 2-[(2-fluorophenyl)methyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one

2-[(2-fluorophenyl)methyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 62090246) has the molecular formula C16H16FNOS and a molecular weight of 289.37 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID62090246
Molecular FormulaC16H16FNOS
Molecular Weight289.37 g/mol
Exact Mass289.09
IUPAC Name2-[(2-fluorophenyl)methyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(Cc3ccccc3F)nc2C1
InChIInChI=1S/C16H16FNOS/c1-16(2)8-12-15(13(19)9-16)20-14(18-12)7-10-5-3-4-6-11(10)17/h3-6H,7-9H2,1-2H3
InChIKeyJRQSHHPKBSECMX-UHFFFAOYSA-N
XLogP4.03
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (CID 62090246) is 2-[(2-fluorophenyl)methyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is CC1(C)CC(=O)c2sc(Cc3ccccc3F)nc2C1.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is JRQSHHPKBSECMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNOS/c1-16(2)8-12-15(13(19)9-16)20-14(18-12)7-10-5-3-4-6-11(10)17/h3-6H,7-9H2,1-2H3.
What are the key properties of 2-[(2-fluorophenyl)methyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
2-[(2-fluorophenyl)methyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 289.37 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 62090246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).