5-chloro-7-fluoro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-ol

C13H9ClFNO3S — CID 59613930

IUPAC5-chloro-7-fluoro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-ol
SMILESO=S1(=O)c2c(F)cc(Cl)cc2C(O)N1c1ccccc1
InChIInChI=1S/C13H9ClFNO3S/c14-8-6-10-12(11(15)7-8)20(18,19)16(13(10)17)9-4-2-1-3-5-9/h1-7,13,17H
InChIKeyOXGCZVBRQVMMEZ-UHFFFAOYSA-N
MW313.74 g/mol
LogP2.68
Rot. Bonds1

About 5-chloro-7-fluoro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-ol

5-chloro-7-fluoro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-ol (PubChem CID 59613930) has the molecular formula C13H9ClFNO3S and a molecular weight of 313.74 g/mol. Its IUPAC name is 5-chloro-7-fluoro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-ol.

Molecular Properties

Compound Name5-chloro-7-fluoro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-ol
PubChem CID59613930
Molecular FormulaC13H9ClFNO3S
Molecular Weight313.74 g/mol
Exact Mass313.00
IUPAC Name5-chloro-7-fluoro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-ol
SMILESO=S1(=O)c2c(F)cc(Cl)cc2C(O)N1c1ccccc1
InChIInChI=1S/C13H9ClFNO3S/c14-8-6-10-12(11(15)7-8)20(18,19)16(13(10)17)9-4-2-1-3-5-9/h1-7,13,17H
InChIKeyOXGCZVBRQVMMEZ-UHFFFAOYSA-N
XLogP2.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-fluoro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-ol?
The IUPAC name of 5-chloro-7-fluoro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-ol (CID 59613930) is 5-chloro-7-fluoro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-ol.
What is the SMILES notation for 5-chloro-7-fluoro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-ol?
The canonical SMILES for 5-chloro-7-fluoro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-ol is O=S1(=O)c2c(F)cc(Cl)cc2C(O)N1c1ccccc1.
What is the InChIKey of 5-chloro-7-fluoro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-ol?
The InChIKey is OXGCZVBRQVMMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNO3S/c14-8-6-10-12(11(15)7-8)20(18,19)16(13(10)17)9-4-2-1-3-5-9/h1-7,13,17H.
What are the key properties of 5-chloro-7-fluoro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-ol?
5-chloro-7-fluoro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-ol has a molecular weight of 313.74 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-fluoro-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-ol is sourced from PubChem (CID 59613930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).