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

C20H22N2O3S — CID 7916187

IUPAC1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-2-phenylethanone
SMILESCOc1ccc(/N=C2\SCCCN2C(=O)Cc2ccccc2)cc1OC
InChIInChI=1S/C20H22N2O3S/c1-24-17-10-9-16(14-18(17)25-2)21-20-22(11-6-12-26-20)19(23)13-15-7-4-3-5-8-15/h3-5,7-10,14H,6,11-13H2,1-2H3/b21-20-
InChIKeyVNVZLHCYYGUQSJ-MRCUWXFGSA-N
MW370.47 g/mol
LogP3.90
Rot. Bonds5

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

1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-2-phenylethanone (PubChem CID 7916187) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-2-phenylethanone
PubChem CID7916187
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-2-phenylethanone
SMILESCOc1ccc(/N=C2\SCCCN2C(=O)Cc2ccccc2)cc1OC
InChIInChI=1S/C20H22N2O3S/c1-24-17-10-9-16(14-18(17)25-2)21-20-22(11-6-12-26-20)19(23)13-15-7-4-3-5-8-15/h3-5,7-10,14H,6,11-13H2,1-2H3/b21-20-
InChIKeyVNVZLHCYYGUQSJ-MRCUWXFGSA-N
XLogP3.90
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.90
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 1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-2-phenylethanone?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-2-phenylethanone (CID 7916187) is 1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-2-phenylethanone.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-2-phenylethanone?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-2-phenylethanone is COc1ccc(/N=C2\SCCCN2C(=O)Cc2ccccc2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-2-phenylethanone?
The InChIKey is VNVZLHCYYGUQSJ-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-24-17-10-9-16(14-18(17)25-2)21-20-22(11-6-12-26-20)19(23)13-15-7-4-3-5-8-15/h3-5,7-10,14H,6,11-13H2,1-2H3/b21-20-.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-2-phenylethanone?
1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-2-phenylethanone has a molecular weight of 370.47 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-2-phenylethanone is sourced from PubChem (CID 7916187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).