1,1-dioxo-2-(2-oxo-2-phenothiazin-10-ylethyl)-1,2-benzothiazol-3-one

C21H14N2O4S2 — CID 2385439

IUPAC1,1-dioxo-2-(2-oxo-2-phenothiazin-10-ylethyl)-1,2-benzothiazol-3-one
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H14N2O4S2/c24-20(13-22-21(25)14-7-1-6-12-19(14)29(22,26)27)23-15-8-2-4-10-17(15)28-18-11-5-3-9-16(18)23/h1-12H,13H2
InChIKeyFFMQSWMODULGSK-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.66
Rot. Bonds2

About 1,1-dioxo-2-(2-oxo-2-phenothiazin-10-ylethyl)-1,2-benzothiazol-3-one

1,1-dioxo-2-(2-oxo-2-phenothiazin-10-ylethyl)-1,2-benzothiazol-3-one (PubChem CID 2385439) has the molecular formula C21H14N2O4S2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1,1-dioxo-2-(2-oxo-2-phenothiazin-10-ylethyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-(2-oxo-2-phenothiazin-10-ylethyl)-1,2-benzothiazol-3-one
PubChem CID2385439
Molecular FormulaC21H14N2O4S2
Molecular Weight422.49 g/mol
Exact Mass422.04
IUPAC Name1,1-dioxo-2-(2-oxo-2-phenothiazin-10-ylethyl)-1,2-benzothiazol-3-one
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H14N2O4S2/c24-20(13-22-21(25)14-7-1-6-12-19(14)29(22,26)27)23-15-8-2-4-10-17(15)28-18-11-5-3-9-16(18)23/h1-12H,13H2
InChIKeyFFMQSWMODULGSK-UHFFFAOYSA-N
XLogP3.66
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-(2-oxo-2-phenothiazin-10-ylethyl)-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-(2-oxo-2-phenothiazin-10-ylethyl)-1,2-benzothiazol-3-one (CID 2385439) is 1,1-dioxo-2-(2-oxo-2-phenothiazin-10-ylethyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-(2-oxo-2-phenothiazin-10-ylethyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-(2-oxo-2-phenothiazin-10-ylethyl)-1,2-benzothiazol-3-one is O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 1,1-dioxo-2-(2-oxo-2-phenothiazin-10-ylethyl)-1,2-benzothiazol-3-one?
The InChIKey is FFMQSWMODULGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O4S2/c24-20(13-22-21(25)14-7-1-6-12-19(14)29(22,26)27)23-15-8-2-4-10-17(15)28-18-11-5-3-9-16(18)23/h1-12H,13H2.
What are the key properties of 1,1-dioxo-2-(2-oxo-2-phenothiazin-10-ylethyl)-1,2-benzothiazol-3-one?
1,1-dioxo-2-(2-oxo-2-phenothiazin-10-ylethyl)-1,2-benzothiazol-3-one has a molecular weight of 422.49 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-(2-oxo-2-phenothiazin-10-ylethyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 2385439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).