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

C18H17NO3SSe — CID 175586431

IUPAC1,1-dioxo-2-(2-phenylselanylcyclopentyl)-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1C1CCCC1[Se]c1ccccc1
InChIInChI=1S/C18H17NO3SSe/c20-18-14-9-4-5-11-16(14)23(21,22)19(18)15-10-6-12-17(15)24-13-7-2-1-3-8-13/h1-5,7-9,11,15,17H,6,10,12H2
InChIKeyHLSCPSFJIPGYFL-UHFFFAOYSA-N
MW406.37 g/mol
LogP2.20
Rot. Bonds3

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

1,1-dioxo-2-(2-phenylselanylcyclopentyl)-1,2-benzothiazol-3-one (PubChem CID 175586431) has the molecular formula C18H17NO3SSe and a molecular weight of 406.37 g/mol. Its IUPAC name is 1,1-dioxo-2-(2-phenylselanylcyclopentyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-(2-phenylselanylcyclopentyl)-1,2-benzothiazol-3-one
PubChem CID175586431
Molecular FormulaC18H17NO3SSe
Molecular Weight406.37 g/mol
Exact Mass407.01
IUPAC Name1,1-dioxo-2-(2-phenylselanylcyclopentyl)-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1C1CCCC1[Se]c1ccccc1
InChIInChI=1S/C18H17NO3SSe/c20-18-14-9-4-5-11-16(14)23(21,22)19(18)15-10-6-12-17(15)24-13-7-2-1-3-8-13/h1-5,7-9,11,15,17H,6,10,12H2
InChIKeyHLSCPSFJIPGYFL-UHFFFAOYSA-N
XLogP2.20
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-2-(2-phenylselanylcyclopentyl)-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-(2-phenylselanylcyclopentyl)-1,2-benzothiazol-3-one (CID 175586431) is 1,1-dioxo-2-(2-phenylselanylcyclopentyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-(2-phenylselanylcyclopentyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-(2-phenylselanylcyclopentyl)-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1C1CCCC1[Se]c1ccccc1.
What is the InChIKey of 1,1-dioxo-2-(2-phenylselanylcyclopentyl)-1,2-benzothiazol-3-one?
The InChIKey is HLSCPSFJIPGYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3SSe/c20-18-14-9-4-5-11-16(14)23(21,22)19(18)15-10-6-12-17(15)24-13-7-2-1-3-8-13/h1-5,7-9,11,15,17H,6,10,12H2.
What are the key properties of 1,1-dioxo-2-(2-phenylselanylcyclopentyl)-1,2-benzothiazol-3-one?
1,1-dioxo-2-(2-phenylselanylcyclopentyl)-1,2-benzothiazol-3-one has a molecular weight of 406.37 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-(2-phenylselanylcyclopentyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 175586431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).