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

C14H11ClFNOS — CID 64975757

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESO=C1CCCc2sc(Cc3c(F)cccc3Cl)nc21
InChIInChI=1S/C14H11ClFNOS/c15-9-3-1-4-10(16)8(9)7-13-17-14-11(18)5-2-6-12(14)19-13/h1,3-4H,2,5-7H2
InChIKeyFAUFNPJSDUEBLU-UHFFFAOYSA-N
MW295.77 g/mol
LogP4.05
Rot. Bonds2

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

2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one (PubChem CID 64975757) has the molecular formula C14H11ClFNOS and a molecular weight of 295.77 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one
PubChem CID64975757
Molecular FormulaC14H11ClFNOS
Molecular Weight295.77 g/mol
Exact Mass295.02
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESO=C1CCCc2sc(Cc3c(F)cccc3Cl)nc21
InChIInChI=1S/C14H11ClFNOS/c15-9-3-1-4-10(16)8(9)7-13-17-14-11(18)5-2-6-12(14)19-13/h1,3-4H,2,5-7H2
InChIKeyFAUFNPJSDUEBLU-UHFFFAOYSA-N
XLogP4.05
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one (CID 64975757) is 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one is O=C1CCCc2sc(Cc3c(F)cccc3Cl)nc21.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The InChIKey is FAUFNPJSDUEBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNOS/c15-9-3-1-4-10(16)8(9)7-13-17-14-11(18)5-2-6-12(14)19-13/h1,3-4H,2,5-7H2.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one has a molecular weight of 295.77 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one is sourced from PubChem (CID 64975757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).