1,1-dioxo-2-(2,3,4,5-tetrafluorobenzoyl)-1,2-benzothiazol-3-one

C14H5F4NO4S — CID 2353154

IUPAC1,1-dioxo-2-(2,3,4,5-tetrafluorobenzoyl)-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1C(=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C14H5F4NO4S/c15-8-5-7(10(16)12(18)11(8)17)14(21)19-13(20)6-3-1-2-4-9(6)24(19,22)23/h1-5H
InChIKeyIIISZFOATUGEGF-UHFFFAOYSA-N
MW359.26 g/mol
LogP2.23
Rot. Bonds1

About 1,1-dioxo-2-(2,3,4,5-tetrafluorobenzoyl)-1,2-benzothiazol-3-one

1,1-dioxo-2-(2,3,4,5-tetrafluorobenzoyl)-1,2-benzothiazol-3-one (PubChem CID 2353154) has the molecular formula C14H5F4NO4S and a molecular weight of 359.26 g/mol. Its IUPAC name is 1,1-dioxo-2-(2,3,4,5-tetrafluorobenzoyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-(2,3,4,5-tetrafluorobenzoyl)-1,2-benzothiazol-3-one
PubChem CID2353154
Molecular FormulaC14H5F4NO4S
Molecular Weight359.26 g/mol
Exact Mass358.99
IUPAC Name1,1-dioxo-2-(2,3,4,5-tetrafluorobenzoyl)-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1C(=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C14H5F4NO4S/c15-8-5-7(10(16)12(18)11(8)17)14(21)19-13(20)6-3-1-2-4-9(6)24(19,22)23/h1-5H
InChIKeyIIISZFOATUGEGF-UHFFFAOYSA-N
XLogP2.23
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-(2,3,4,5-tetrafluorobenzoyl)-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-(2,3,4,5-tetrafluorobenzoyl)-1,2-benzothiazol-3-one (CID 2353154) is 1,1-dioxo-2-(2,3,4,5-tetrafluorobenzoyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-(2,3,4,5-tetrafluorobenzoyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-(2,3,4,5-tetrafluorobenzoyl)-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1C(=O)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of 1,1-dioxo-2-(2,3,4,5-tetrafluorobenzoyl)-1,2-benzothiazol-3-one?
The InChIKey is IIISZFOATUGEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5F4NO4S/c15-8-5-7(10(16)12(18)11(8)17)14(21)19-13(20)6-3-1-2-4-9(6)24(19,22)23/h1-5H.
What are the key properties of 1,1-dioxo-2-(2,3,4,5-tetrafluorobenzoyl)-1,2-benzothiazol-3-one?
1,1-dioxo-2-(2,3,4,5-tetrafluorobenzoyl)-1,2-benzothiazol-3-one has a molecular weight of 359.26 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-(2,3,4,5-tetrafluorobenzoyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 2353154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).