1,1-dioxo-2-(2-phenoxyethyl)-1,2-benzothiazol-3-one

C15H13NO4S — CID 2078615

IUPAC1,1-dioxo-2-(2-phenoxyethyl)-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCOc1ccccc1
InChIInChI=1S/C15H13NO4S/c17-15-13-8-4-5-9-14(13)21(18,19)16(15)10-11-20-12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeySRPMDDKYQLBCNY-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.91
Rot. Bonds4

About 1,1-dioxo-2-(2-phenoxyethyl)-1,2-benzothiazol-3-one

1,1-dioxo-2-(2-phenoxyethyl)-1,2-benzothiazol-3-one (PubChem CID 2078615) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 1,1-dioxo-2-(2-phenoxyethyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-(2-phenoxyethyl)-1,2-benzothiazol-3-one
PubChem CID2078615
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name1,1-dioxo-2-(2-phenoxyethyl)-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCOc1ccccc1
InChIInChI=1S/C15H13NO4S/c17-15-13-8-4-5-9-14(13)21(18,19)16(15)10-11-20-12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeySRPMDDKYQLBCNY-UHFFFAOYSA-N
XLogP1.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-(2-phenoxyethyl)-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-(2-phenoxyethyl)-1,2-benzothiazol-3-one (CID 2078615) is 1,1-dioxo-2-(2-phenoxyethyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-(2-phenoxyethyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-(2-phenoxyethyl)-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1CCOc1ccccc1.
What is the InChIKey of 1,1-dioxo-2-(2-phenoxyethyl)-1,2-benzothiazol-3-one?
The InChIKey is SRPMDDKYQLBCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c17-15-13-8-4-5-9-14(13)21(18,19)16(15)10-11-20-12-6-2-1-3-7-12/h1-9H,10-11H2.
What are the key properties of 1,1-dioxo-2-(2-phenoxyethyl)-1,2-benzothiazol-3-one?
1,1-dioxo-2-(2-phenoxyethyl)-1,2-benzothiazol-3-one has a molecular weight of 303.34 g/mol, XLogP of 1.91, 4 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-phenoxyethyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 2078615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).