3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid

C21H22N2O6S — CID 2936474

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESCOc1ccc(/N=C2\SC(C(=O)O)CC(=O)N2Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H22N2O6S/c1-27-15-7-5-14(6-8-15)22-21-23(19(24)11-18(30-21)20(25)26)12-13-4-9-16(28-2)17(10-13)29-3/h4-10,18H,11-12H2,1-3H3,(H,25,26)/b22-21-
InChIKeyBWEUGDHJEHSBDW-DQRAZIAOSA-N
MW430.48 g/mol
LogP3.32
Rot. Bonds7

About 3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid

3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid (PubChem CID 2936474) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid
PubChem CID2936474
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid
SMILESCOc1ccc(/N=C2\SC(C(=O)O)CC(=O)N2Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H22N2O6S/c1-27-15-7-5-14(6-8-15)22-21-23(19(24)11-18(30-21)20(25)26)12-13-4-9-16(28-2)17(10-13)29-3/h4-10,18H,11-12H2,1-3H3,(H,25,26)/b22-21-
InChIKeyBWEUGDHJEHSBDW-DQRAZIAOSA-N
XLogP3.32
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid (CID 2936474) is 3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid is COc1ccc(/N=C2\SC(C(=O)O)CC(=O)N2Cc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid?
The InChIKey is BWEUGDHJEHSBDW-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-27-15-7-5-14(6-8-15)22-21-23(19(24)11-18(30-21)20(25)26)12-13-4-9-16(28-2)17(10-13)29-3/h4-10,18H,11-12H2,1-3H3,(H,25,26)/b22-21-.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid?
3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid has a molecular weight of 430.48 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxylic acid is sourced from PubChem (CID 2936474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).