2-benzyl-4-methylidene-3-(phenylmethoxymethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide

C24H23NO3S — CID 16746524

IUPAC2-benzyl-4-methylidene-3-(phenylmethoxymethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide
SMILESC=C1c2ccccc2S(=O)(=O)N(Cc2ccccc2)C1COCc1ccccc1
InChIInChI=1S/C24H23NO3S/c1-19-22-14-8-9-15-24(22)29(26,27)25(16-20-10-4-2-5-11-20)23(19)18-28-17-21-12-6-3-7-13-21/h2-15,23H,1,16-18H2
InChIKeyXCICRGGYNTXSOT-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.49
Rot. Bonds6

About 2-benzyl-4-methylidene-3-(phenylmethoxymethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide

2-benzyl-4-methylidene-3-(phenylmethoxymethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide (PubChem CID 16746524) has the molecular formula C24H23NO3S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-benzyl-4-methylidene-3-(phenylmethoxymethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name2-benzyl-4-methylidene-3-(phenylmethoxymethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide
PubChem CID16746524
Molecular FormulaC24H23NO3S
Molecular Weight405.52 g/mol
Exact Mass405.14
IUPAC Name2-benzyl-4-methylidene-3-(phenylmethoxymethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide
SMILESC=C1c2ccccc2S(=O)(=O)N(Cc2ccccc2)C1COCc1ccccc1
InChIInChI=1S/C24H23NO3S/c1-19-22-14-8-9-15-24(22)29(26,27)25(16-20-10-4-2-5-11-20)23(19)18-28-17-21-12-6-3-7-13-21/h2-15,23H,1,16-18H2
InChIKeyXCICRGGYNTXSOT-UHFFFAOYSA-N
XLogP4.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-methylidene-3-(phenylmethoxymethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide?
The IUPAC name of 2-benzyl-4-methylidene-3-(phenylmethoxymethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide (CID 16746524) is 2-benzyl-4-methylidene-3-(phenylmethoxymethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide.
What is the SMILES notation for 2-benzyl-4-methylidene-3-(phenylmethoxymethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide?
The canonical SMILES for 2-benzyl-4-methylidene-3-(phenylmethoxymethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide is C=C1c2ccccc2S(=O)(=O)N(Cc2ccccc2)C1COCc1ccccc1.
What is the InChIKey of 2-benzyl-4-methylidene-3-(phenylmethoxymethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide?
The InChIKey is XCICRGGYNTXSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3S/c1-19-22-14-8-9-15-24(22)29(26,27)25(16-20-10-4-2-5-11-20)23(19)18-28-17-21-12-6-3-7-13-21/h2-15,23H,1,16-18H2.
What are the key properties of 2-benzyl-4-methylidene-3-(phenylmethoxymethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide?
2-benzyl-4-methylidene-3-(phenylmethoxymethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide has a molecular weight of 405.52 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-methylidene-3-(phenylmethoxymethyl)-3H-1λ6,2-benzothiazine 1,1-dioxide is sourced from PubChem (CID 16746524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).