[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-phenylmethanone

C19H20N2O3S — CID 7916185

IUPAC[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-phenylmethanone
SMILESCOc1ccc(/N=C2\SCCCN2C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C19H20N2O3S/c1-23-16-10-9-15(13-17(16)24-2)20-19-21(11-6-12-25-19)18(22)14-7-4-3-5-8-14/h3-5,7-10,13H,6,11-12H2,1-2H3/b20-19-
InChIKeyLLWZHUHIGFLHEU-VXPUYCOJSA-N
MW356.45 g/mol
LogP3.97
Rot. Bonds4

About [2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-phenylmethanone

[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-phenylmethanone (PubChem CID 7916185) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-phenylmethanone
PubChem CID7916185
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-phenylmethanone
SMILESCOc1ccc(/N=C2\SCCCN2C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C19H20N2O3S/c1-23-16-10-9-15(13-17(16)24-2)20-19-21(11-6-12-25-19)18(22)14-7-4-3-5-8-14/h3-5,7-10,13H,6,11-12H2,1-2H3/b20-19-
InChIKeyLLWZHUHIGFLHEU-VXPUYCOJSA-N
XLogP3.97
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-phenylmethanone?
The IUPAC name of [2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-phenylmethanone (CID 7916185) is [2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-phenylmethanone.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-phenylmethanone?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-phenylmethanone is COc1ccc(/N=C2\SCCCN2C(=O)c2ccccc2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-phenylmethanone?
The InChIKey is LLWZHUHIGFLHEU-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-23-16-10-9-15(13-17(16)24-2)20-19-21(11-6-12-25-19)18(22)14-7-4-3-5-8-14/h3-5,7-10,13H,6,11-12H2,1-2H3/b20-19-.
What are the key properties of [2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-phenylmethanone?
[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-phenylmethanone has a molecular weight of 356.45 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-phenylmethanone is sourced from PubChem (CID 7916185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).