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

C20H21N3O3S — CID 3695704

IUPAC3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
SMILESCOc1ccc(CCN2C(=O)CC(C(N)=O)S/C2=N\c2ccccc2)cc1
InChIInChI=1S/C20H21N3O3S/c1-26-16-9-7-14(8-10-16)11-12-23-18(24)13-17(19(21)25)27-20(23)22-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3,(H2,21,25)/b22-20-
InChIKeyKOEPGAAWKSBMJZ-XDOYNYLZSA-N
MW383.47 g/mol
LogP2.74
Rot. Bonds6

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

3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide (PubChem CID 3695704) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
PubChem CID3695704
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
SMILESCOc1ccc(CCN2C(=O)CC(C(N)=O)S/C2=N\c2ccccc2)cc1
InChIInChI=1S/C20H21N3O3S/c1-26-16-9-7-14(8-10-16)11-12-23-18(24)13-17(19(21)25)27-20(23)22-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3,(H2,21,25)/b22-20-
InChIKeyKOEPGAAWKSBMJZ-XDOYNYLZSA-N
XLogP2.74
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
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 3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide (CID 3695704) is 3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide is COc1ccc(CCN2C(=O)CC(C(N)=O)S/C2=N\c2ccccc2)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?
The InChIKey is KOEPGAAWKSBMJZ-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-26-16-9-7-14(8-10-16)11-12-23-18(24)13-17(19(21)25)27-20(23)22-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3,(H2,21,25)/b22-20-.
What are the key properties of 3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?
3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3695704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).