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

C21H23N3O4S — CID 646141

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
SMILESCOc1ccc(CCN2C(=O)CC(C(N)=O)S/C2=N\c2ccccc2)cc1OC
InChIInChI=1S/C21H23N3O4S/c1-27-16-9-8-14(12-17(16)28-2)10-11-24-19(25)13-18(20(22)26)29-21(24)23-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3,(H2,22,26)/b23-21-
InChIKeyUQAHWZRQVPQFNP-LNVKXUELSA-N
MW413.50 g/mol
LogP2.75
Rot. Bonds7

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

3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide (PubChem CID 646141) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
PubChem CID646141
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
SMILESCOc1ccc(CCN2C(=O)CC(C(N)=O)S/C2=N\c2ccccc2)cc1OC
InChIInChI=1S/C21H23N3O4S/c1-27-16-9-8-14(12-17(16)28-2)10-11-24-19(25)13-18(20(22)26)29-21(24)23-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3,(H2,22,26)/b23-21-
InChIKeyUQAHWZRQVPQFNP-LNVKXUELSA-N
XLogP2.75
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide (CID 646141) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide is COc1ccc(CCN2C(=O)CC(C(N)=O)S/C2=N\c2ccccc2)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?
The InChIKey is UQAHWZRQVPQFNP-LNVKXUELSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-27-16-9-8-14(12-17(16)28-2)10-11-24-19(25)13-18(20(22)26)29-21(24)23-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3,(H2,22,26)/b23-21-.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?
3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 646141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).