3-[(4-methoxyphenyl)methyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one

C21H25NO5S — CID 3729421

IUPAC3-[(4-methoxyphenyl)methyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
SMILESCOc1ccc(CN2C(=O)CCSC2c2cc(OC)c(OC)cc2OC)cc1
InChIInChI=1S/C21H25NO5S/c1-24-15-7-5-14(6-8-15)13-22-20(23)9-10-28-21(22)16-11-18(26-3)19(27-4)12-17(16)25-2/h5-8,11-12,21H,9-10,13H2,1-4H3
InChIKeyICFCHEHSAWMPLU-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.89
Rot. Bonds7

About 3-[(4-methoxyphenyl)methyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one

3-[(4-methoxyphenyl)methyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one (PubChem CID 3729421) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
PubChem CID3729421
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name3-[(4-methoxyphenyl)methyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
SMILESCOc1ccc(CN2C(=O)CCSC2c2cc(OC)c(OC)cc2OC)cc1
InChIInChI=1S/C21H25NO5S/c1-24-15-7-5-14(6-8-15)13-22-20(23)9-10-28-21(22)16-11-18(26-3)19(27-4)12-17(16)25-2/h5-8,11-12,21H,9-10,13H2,1-4H3
InChIKeyICFCHEHSAWMPLU-UHFFFAOYSA-N
XLogP3.89
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,6-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-1,3-thiazinan-4-one
CID 3393859
2-(2,5-dimethoxyphenyl)-3-[(3,5-dimethoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 3675453
2-(2,5-dimethoxyphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 3817988
2-(2,4-dimethoxyphenyl)-3-[[4-(dimethylamino)phenyl]methyl]-1,3-thiazolidin-4-one
CID 3594994
3-[(3,5-dimethoxyphenyl)methyl]-2-thiophen-3-yl-1,3-thiazinan-4-one
CID 3585616
2-(2,4-dimethoxyphenyl)-3-[(2,5-dimethoxyphenyl)methyl]-1,3-thiazolidin-4-one
CID 4669256
3-[(3,5-dimethoxyphenyl)methyl]-2-(8-hydroxyquinolin-2-yl)-1,3-thiazinan-4-one
CID 3780401
3-[(3-methoxyphenyl)methyl]-2-(1H-pyrrol-2-yl)-1,3-thiazinan-4-one
CID 3742714
(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
3-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3303570
3-[(2,6-difluorophenyl)methyl]-2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-4-one
CID 3752592
3-(2-methoxyethyl)-2-(2,4,6-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 5146903

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one (CID 3729421) is 3-[(4-methoxyphenyl)methyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one is COc1ccc(CN2C(=O)CCSC2c2cc(OC)c(OC)cc2OC)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one?
The InChIKey is ICFCHEHSAWMPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-24-15-7-5-14(6-8-15)13-22-20(23)9-10-28-21(22)16-11-18(26-3)19(27-4)12-17(16)25-2/h5-8,11-12,21H,9-10,13H2,1-4H3.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one?
3-[(4-methoxyphenyl)methyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one has a molecular weight of 403.50 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-2-(2,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one is sourced from PubChem (CID 3729421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).