6-(3,4-difluorobenzoyl)-3H-1,3-benzothiazol-2-one

C14H7F2NO2S — CID 86029996

IUPAC6-(3,4-difluorobenzoyl)-3H-1,3-benzothiazol-2-one
SMILESO=C(c1ccc(F)c(F)c1)c1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C14H7F2NO2S/c15-9-3-1-7(5-10(9)16)13(18)8-2-4-11-12(6-8)20-14(19)17-11/h1-6H,(H,17,19)
InChIKeySGCAAWBZEWWDFB-UHFFFAOYSA-N
MW291.28 g/mol
LogP3.10
Rot. Bonds2

About 6-(3,4-difluorobenzoyl)-3H-1,3-benzothiazol-2-one

6-(3,4-difluorobenzoyl)-3H-1,3-benzothiazol-2-one (PubChem CID 86029996) has the molecular formula C14H7F2NO2S and a molecular weight of 291.28 g/mol. Its IUPAC name is 6-(3,4-difluorobenzoyl)-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-(3,4-difluorobenzoyl)-3H-1,3-benzothiazol-2-one
PubChem CID86029996
Molecular FormulaC14H7F2NO2S
Molecular Weight291.28 g/mol
Exact Mass291.02
IUPAC Name6-(3,4-difluorobenzoyl)-3H-1,3-benzothiazol-2-one
SMILESO=C(c1ccc(F)c(F)c1)c1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C14H7F2NO2S/c15-9-3-1-7(5-10(9)16)13(18)8-2-4-11-12(6-8)20-14(19)17-11/h1-6H,(H,17,19)
InChIKeySGCAAWBZEWWDFB-UHFFFAOYSA-N
XLogP3.10
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluorobenzoyl)-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-(3,4-difluorobenzoyl)-3H-1,3-benzothiazol-2-one (CID 86029996) is 6-(3,4-difluorobenzoyl)-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-(3,4-difluorobenzoyl)-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-(3,4-difluorobenzoyl)-3H-1,3-benzothiazol-2-one is O=C(c1ccc(F)c(F)c1)c1ccc2[nH]c(=O)sc2c1.
What is the InChIKey of 6-(3,4-difluorobenzoyl)-3H-1,3-benzothiazol-2-one?
The InChIKey is SGCAAWBZEWWDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F2NO2S/c15-9-3-1-7(5-10(9)16)13(18)8-2-4-11-12(6-8)20-14(19)17-11/h1-6H,(H,17,19).
What are the key properties of 6-(3,4-difluorobenzoyl)-3H-1,3-benzothiazol-2-one?
6-(3,4-difluorobenzoyl)-3H-1,3-benzothiazol-2-one has a molecular weight of 291.28 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluorobenzoyl)-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 86029996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).