[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-(3,5-dimethylphenyl)methanone

C21H24N2O3S — CID 7916199

IUPAC[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-(3,5-dimethylphenyl)methanone
SMILESCOc1ccc(/N=C2\SCCCN2C(=O)c2cc(C)cc(C)c2)cc1OC
InChIInChI=1S/C21H24N2O3S/c1-14-10-15(2)12-16(11-14)20(24)23-8-5-9-27-21(23)22-17-6-7-18(25-3)19(13-17)26-4/h6-7,10-13H,5,8-9H2,1-4H3/b22-21-
InChIKeyUUNTYVONFBFPSD-DQRAZIAOSA-N
MW384.50 g/mol
LogP4.59
Rot. Bonds4

About [2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-(3,5-dimethylphenyl)methanone

[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-(3,5-dimethylphenyl)methanone (PubChem CID 7916199) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-(3,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-(3,5-dimethylphenyl)methanone
PubChem CID7916199
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-(3,5-dimethylphenyl)methanone
SMILESCOc1ccc(/N=C2\SCCCN2C(=O)c2cc(C)cc(C)c2)cc1OC
InChIInChI=1S/C21H24N2O3S/c1-14-10-15(2)12-16(11-14)20(24)23-8-5-9-27-21(23)22-17-6-7-18(25-3)19(13-17)26-4/h6-7,10-13H,5,8-9H2,1-4H3/b22-21-
InChIKeyUUNTYVONFBFPSD-DQRAZIAOSA-N
XLogP4.59
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.59
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]-(3,5-dimethylphenyl)methanone?
The IUPAC name of [2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-(3,5-dimethylphenyl)methanone (CID 7916199) is [2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-(3,5-dimethylphenyl)methanone.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-(3,5-dimethylphenyl)methanone?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-(3,5-dimethylphenyl)methanone is COc1ccc(/N=C2\SCCCN2C(=O)c2cc(C)cc(C)c2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-(3,5-dimethylphenyl)methanone?
The InChIKey is UUNTYVONFBFPSD-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-14-10-15(2)12-16(11-14)20(24)23-8-5-9-27-21(23)22-17-6-7-18(25-3)19(13-17)26-4/h6-7,10-13H,5,8-9H2,1-4H3/b22-21-.
What are the key properties of [2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-(3,5-dimethylphenyl)methanone?
[2-(3,4-dimethoxyphenyl)imino-1,3-thiazinan-3-yl]-(3,5-dimethylphenyl)methanone has a molecular weight of 384.50 g/mol, XLogP of 4.59, 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]-(3,5-dimethylphenyl)methanone is sourced from PubChem (CID 7916199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).