2-[(4-methoxyphenyl)methylimino]-N-(2-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide

C20H21N3O3S — CID 135425040

IUPAC2-[(4-methoxyphenyl)methylimino]-N-(2-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCOc1ccc(C/N=C2/NC(=O)CC(C(=O)Nc3ccccc3C)S2)cc1
InChIInChI=1S/C20H21N3O3S/c1-13-5-3-4-6-16(13)22-19(25)17-11-18(24)23-20(27-17)21-12-14-7-9-15(26-2)10-8-14/h3-10,17H,11-12H2,1-2H3,(H,22,25)(H,21,23,24)
InChIKeyLLONZDGAOOQABK-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.12
Rot. Bonds5

About 2-[(4-methoxyphenyl)methylimino]-N-(2-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide

2-[(4-methoxyphenyl)methylimino]-N-(2-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 135425040) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylimino]-N-(2-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylimino]-N-(2-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID135425040
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name2-[(4-methoxyphenyl)methylimino]-N-(2-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCOc1ccc(C/N=C2/NC(=O)CC(C(=O)Nc3ccccc3C)S2)cc1
InChIInChI=1S/C20H21N3O3S/c1-13-5-3-4-6-16(13)22-19(25)17-11-18(24)23-20(27-17)21-12-14-7-9-15(26-2)10-8-14/h3-10,17H,11-12H2,1-2H3,(H,22,25)(H,21,23,24)
InChIKeyLLONZDGAOOQABK-UHFFFAOYSA-N
XLogP3.12
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.12
H-Bond Donors ≤ 52
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 2-[(4-methoxyphenyl)methylimino]-N-(2-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of 2-[(4-methoxyphenyl)methylimino]-N-(2-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 135425040) is 2-[(4-methoxyphenyl)methylimino]-N-(2-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylimino]-N-(2-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methylimino]-N-(2-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is COc1ccc(C/N=C2/NC(=O)CC(C(=O)Nc3ccccc3C)S2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylimino]-N-(2-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is LLONZDGAOOQABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-13-5-3-4-6-16(13)22-19(25)17-11-18(24)23-20(27-17)21-12-14-7-9-15(26-2)10-8-14/h3-10,17H,11-12H2,1-2H3,(H,22,25)(H,21,23,24).
What are the key properties of 2-[(4-methoxyphenyl)methylimino]-N-(2-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?
2-[(4-methoxyphenyl)methylimino]-N-(2-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylimino]-N-(2-methylphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 135425040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).