1,1-dioxo-2-[2-phenylselanyl-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one

C22H16F3NO3SSe — CID 169227006

IUPAC1,1-dioxo-2-[2-phenylselanyl-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1C(C[Se]c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16F3NO3SSe/c23-22(24,25)16-12-10-15(11-13-16)19(14-31-17-6-2-1-3-7-17)26-21(27)18-8-4-5-9-20(18)30(26,28)29/h1-13,19H,14H2
InChIKeyAVOLLMLMLLVJQT-UHFFFAOYSA-N
MW510.40 g/mol
LogP4.04
Rot. Bonds5

About 1,1-dioxo-2-[2-phenylselanyl-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one

1,1-dioxo-2-[2-phenylselanyl-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one (PubChem CID 169227006) has the molecular formula C22H16F3NO3SSe and a molecular weight of 510.40 g/mol. Its IUPAC name is 1,1-dioxo-2-[2-phenylselanyl-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name1,1-dioxo-2-[2-phenylselanyl-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one
PubChem CID169227006
Molecular FormulaC22H16F3NO3SSe
Molecular Weight510.40 g/mol
Exact Mass511.00
IUPAC Name1,1-dioxo-2-[2-phenylselanyl-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1C(C[Se]c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16F3NO3SSe/c23-22(24,25)16-12-10-15(11-13-16)19(14-31-17-6-2-1-3-7-17)26-21(27)18-8-4-5-9-20(18)30(26,28)29/h1-13,19H,14H2
InChIKeyAVOLLMLMLLVJQT-UHFFFAOYSA-N
XLogP4.04
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.40
LogP ≤ 54.04
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-phenylselanyl-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one?
The IUPAC name of 1,1-dioxo-2-[2-phenylselanyl-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one (CID 169227006) is 1,1-dioxo-2-[2-phenylselanyl-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 1,1-dioxo-2-[2-phenylselanyl-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 1,1-dioxo-2-[2-phenylselanyl-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1C(C[Se]c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1,1-dioxo-2-[2-phenylselanyl-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one?
The InChIKey is AVOLLMLMLLVJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO3SSe/c23-22(24,25)16-12-10-15(11-13-16)19(14-31-17-6-2-1-3-7-17)26-21(27)18-8-4-5-9-20(18)30(26,28)29/h1-13,19H,14H2.
What are the key properties of 1,1-dioxo-2-[2-phenylselanyl-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one?
1,1-dioxo-2-[2-phenylselanyl-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one has a molecular weight of 510.40 g/mol, XLogP of 4.04, 5 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-phenylselanyl-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 169227006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).