3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

C22H25N3O5S — CID 3141791

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCOc1ccc(/N=C2\SC(C(N)=O)CC(=O)N2CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H25N3O5S/c1-28-16-7-5-15(6-8-16)24-22-25(20(26)13-19(31-22)21(23)27)11-10-14-4-9-17(29-2)18(12-14)30-3/h4-9,12,19H,10-11,13H2,1-3H3,(H2,23,27)/b24-22-
InChIKeyCMAOJFPDXIRJKX-GYHWCHFESA-N
MW443.53 g/mol
LogP2.76
Rot. Bonds8

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 3141791) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID3141791
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCOc1ccc(/N=C2\SC(C(N)=O)CC(=O)N2CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H25N3O5S/c1-28-16-7-5-15(6-8-16)24-22-25(20(26)13-19(31-22)21(23)27)11-10-14-4-9-17(29-2)18(12-14)30-3/h4-9,12,19H,10-11,13H2,1-3H3,(H2,23,27)/b24-22-
InChIKeyCMAOJFPDXIRJKX-GYHWCHFESA-N
XLogP2.76
TPSA103.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 3141791) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is COc1ccc(/N=C2\SC(C(N)=O)CC(=O)N2CCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is CMAOJFPDXIRJKX-GYHWCHFESA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-28-16-7-5-15(6-8-16)24-22-25(20(26)13-19(31-22)21(23)27)11-10-14-4-9-17(29-2)18(12-14)30-3/h4-9,12,19H,10-11,13H2,1-3H3,(H2,23,27)/b24-22-.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3141791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).