2-benzoyl-4-cycloheptyl-1,4-benzothiazin-3-one

C22H23NO2S — CID 11726372

IUPAC2-benzoyl-4-cycloheptyl-1,4-benzothiazin-3-one
SMILESO=C(c1ccccc1)C1Sc2ccccc2N(C2CCCCCC2)C1=O
InChIInChI=1S/C22H23NO2S/c24-20(16-10-4-3-5-11-16)21-22(25)23(17-12-6-1-2-7-13-17)18-14-8-9-15-19(18)26-21/h3-5,8-11,14-15,17,21H,1-2,6-7,12-13H2
InChIKeyGGHYUCKPCFWDDR-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.10
Rot. Bonds3

About 2-benzoyl-4-cycloheptyl-1,4-benzothiazin-3-one

2-benzoyl-4-cycloheptyl-1,4-benzothiazin-3-one (PubChem CID 11726372) has the molecular formula C22H23NO2S and a molecular weight of 365.50 g/mol. Its IUPAC name is 2-benzoyl-4-cycloheptyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-benzoyl-4-cycloheptyl-1,4-benzothiazin-3-one
PubChem CID11726372
Molecular FormulaC22H23NO2S
Molecular Weight365.50 g/mol
Exact Mass365.14
IUPAC Name2-benzoyl-4-cycloheptyl-1,4-benzothiazin-3-one
SMILESO=C(c1ccccc1)C1Sc2ccccc2N(C2CCCCCC2)C1=O
InChIInChI=1S/C22H23NO2S/c24-20(16-10-4-3-5-11-16)21-22(25)23(17-12-6-1-2-7-13-17)18-14-8-9-15-19(18)26-21/h3-5,8-11,14-15,17,21H,1-2,6-7,12-13H2
InChIKeyGGHYUCKPCFWDDR-UHFFFAOYSA-N
XLogP5.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-4-cycloheptyl-1,4-benzothiazin-3-one?
The IUPAC name of 2-benzoyl-4-cycloheptyl-1,4-benzothiazin-3-one (CID 11726372) is 2-benzoyl-4-cycloheptyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-benzoyl-4-cycloheptyl-1,4-benzothiazin-3-one?
The canonical SMILES for 2-benzoyl-4-cycloheptyl-1,4-benzothiazin-3-one is O=C(c1ccccc1)C1Sc2ccccc2N(C2CCCCCC2)C1=O.
What is the InChIKey of 2-benzoyl-4-cycloheptyl-1,4-benzothiazin-3-one?
The InChIKey is GGHYUCKPCFWDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2S/c24-20(16-10-4-3-5-11-16)21-22(25)23(17-12-6-1-2-7-13-17)18-14-8-9-15-19(18)26-21/h3-5,8-11,14-15,17,21H,1-2,6-7,12-13H2.
What are the key properties of 2-benzoyl-4-cycloheptyl-1,4-benzothiazin-3-one?
2-benzoyl-4-cycloheptyl-1,4-benzothiazin-3-one has a molecular weight of 365.50 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-4-cycloheptyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 11726372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).