3-benzyl-2-phenyl-2,4-dihydro-1,3-benzothiazine

C21H19NS — CID 162398900

IUPAC3-benzyl-2-phenyl-2,4-dihydro-1,3-benzothiazine
SMILESc1ccc(CN2Cc3ccccc3SC2c2ccccc2)cc1
InChIInChI=1S/C21H19NS/c1-3-9-17(10-4-1)15-22-16-19-13-7-8-14-20(19)23-21(22)18-11-5-2-6-12-18/h1-14,21H,15-16H2
InChIKeyVCIDODTZIQOUOB-UHFFFAOYSA-N
MW317.46 g/mol
LogP5.49
Rot. Bonds3

About 3-benzyl-2-phenyl-2,4-dihydro-1,3-benzothiazine

3-benzyl-2-phenyl-2,4-dihydro-1,3-benzothiazine (PubChem CID 162398900) has the molecular formula C21H19NS and a molecular weight of 317.46 g/mol. Its IUPAC name is 3-benzyl-2-phenyl-2,4-dihydro-1,3-benzothiazine.

Molecular Properties

Compound Name3-benzyl-2-phenyl-2,4-dihydro-1,3-benzothiazine
PubChem CID162398900
Molecular FormulaC21H19NS
Molecular Weight317.46 g/mol
Exact Mass317.12
IUPAC Name3-benzyl-2-phenyl-2,4-dihydro-1,3-benzothiazine
SMILESc1ccc(CN2Cc3ccccc3SC2c2ccccc2)cc1
InChIInChI=1S/C21H19NS/c1-3-9-17(10-4-1)15-22-16-19-13-7-8-14-20(19)23-21(22)18-11-5-2-6-12-18/h1-14,21H,15-16H2
InChIKeyVCIDODTZIQOUOB-UHFFFAOYSA-N
XLogP5.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.46
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-phenyl-2,4-dihydro-1,3-benzothiazine?
The IUPAC name of 3-benzyl-2-phenyl-2,4-dihydro-1,3-benzothiazine (CID 162398900) is 3-benzyl-2-phenyl-2,4-dihydro-1,3-benzothiazine.
What is the SMILES notation for 3-benzyl-2-phenyl-2,4-dihydro-1,3-benzothiazine?
The canonical SMILES for 3-benzyl-2-phenyl-2,4-dihydro-1,3-benzothiazine is c1ccc(CN2Cc3ccccc3SC2c2ccccc2)cc1.
What is the InChIKey of 3-benzyl-2-phenyl-2,4-dihydro-1,3-benzothiazine?
The InChIKey is VCIDODTZIQOUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NS/c1-3-9-17(10-4-1)15-22-16-19-13-7-8-14-20(19)23-21(22)18-11-5-2-6-12-18/h1-14,21H,15-16H2.
What are the key properties of 3-benzyl-2-phenyl-2,4-dihydro-1,3-benzothiazine?
3-benzyl-2-phenyl-2,4-dihydro-1,3-benzothiazine has a molecular weight of 317.46 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-phenyl-2,4-dihydro-1,3-benzothiazine is sourced from PubChem (CID 162398900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).