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

C14H11F2NOS — CID 64975199

IUPAC2-[(3,5-difluorophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESO=C1CCCc2sc(Cc3cc(F)cc(F)c3)nc21
InChIInChI=1S/C14H11F2NOS/c15-9-4-8(5-10(16)7-9)6-13-17-14-11(18)2-1-3-12(14)19-13/h4-5,7H,1-3,6H2
InChIKeyIVWFMYACDDEFSM-UHFFFAOYSA-N
MW279.31 g/mol
LogP3.53
Rot. Bonds2

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

2-[(3,5-difluorophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one (PubChem CID 64975199) has the molecular formula C14H11F2NOS and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one
PubChem CID64975199
Molecular FormulaC14H11F2NOS
Molecular Weight279.31 g/mol
Exact Mass279.05
IUPAC Name2-[(3,5-difluorophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESO=C1CCCc2sc(Cc3cc(F)cc(F)c3)nc21
InChIInChI=1S/C14H11F2NOS/c15-9-4-8(5-10(16)7-9)6-13-17-14-11(18)2-1-3-12(14)19-13/h4-5,7H,1-3,6H2
InChIKeyIVWFMYACDDEFSM-UHFFFAOYSA-N
XLogP3.53
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The IUPAC name of 2-[(3,5-difluorophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one (CID 64975199) is 2-[(3,5-difluorophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The canonical SMILES for 2-[(3,5-difluorophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one is O=C1CCCc2sc(Cc3cc(F)cc(F)c3)nc21.
What is the InChIKey of 2-[(3,5-difluorophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The InChIKey is IVWFMYACDDEFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NOS/c15-9-4-8(5-10(16)7-9)6-13-17-14-11(18)2-1-3-12(14)19-13/h4-5,7H,1-3,6H2.
What are the key properties of 2-[(3,5-difluorophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
2-[(3,5-difluorophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one has a molecular weight of 279.31 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one is sourced from PubChem (CID 64975199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).