N-(3,5-dimethylphenyl)-2-[(4-methoxyphenyl)methylimino]-4-oxo-1,3-thiazinane-6-carboxamide

C21H23N3O3S — CID 135412537

IUPACN-(3,5-dimethylphenyl)-2-[(4-methoxyphenyl)methylimino]-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCOc1ccc(C/N=C2/NC(=O)CC(C(=O)Nc3cc(C)cc(C)c3)S2)cc1
InChIInChI=1S/C21H23N3O3S/c1-13-8-14(2)10-16(9-13)23-20(26)18-11-19(25)24-21(28-18)22-12-15-4-6-17(27-3)7-5-15/h4-10,18H,11-12H2,1-3H3,(H,23,26)(H,22,24,25)
InChIKeyILEYVOBLJLOPAR-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.43
Rot. Bonds5

About N-(3,5-dimethylphenyl)-2-[(4-methoxyphenyl)methylimino]-4-oxo-1,3-thiazinane-6-carboxamide

N-(3,5-dimethylphenyl)-2-[(4-methoxyphenyl)methylimino]-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 135412537) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[(4-methoxyphenyl)methylimino]-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[(4-methoxyphenyl)methylimino]-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID135412537
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-(3,5-dimethylphenyl)-2-[(4-methoxyphenyl)methylimino]-4-oxo-1,3-thiazinane-6-carboxamide
SMILESCOc1ccc(C/N=C2/NC(=O)CC(C(=O)Nc3cc(C)cc(C)c3)S2)cc1
InChIInChI=1S/C21H23N3O3S/c1-13-8-14(2)10-16(9-13)23-20(26)18-11-19(25)24-21(28-18)22-12-15-4-6-17(27-3)7-5-15/h4-10,18H,11-12H2,1-3H3,(H,23,26)(H,22,24,25)
InChIKeyILEYVOBLJLOPAR-UHFFFAOYSA-N
XLogP3.43
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-2-(phenylimino)-1,3-thiazinane-6-carboxamide
CID 3695704
N-(4-methoxyphenyl)-2-{[4-(4-methoxyphenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}acetamide
CID 135419163
N-(4-methoxybenzyl)-4H-3,1-benzothiazin-2-amine
CID 135500344
(2Z)-N-ethyl-3-(4-fluorobenzyl)-2-[(4-methoxyphenyl)imino]-4-oxo-1,3-thiazinane-6-carboxamide
CID 649352
(2Z)-3-benzyl-2-[(4-methoxyphenyl)imino]-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 661505
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N-(3,4-dimethylphenyl)-N'-methylcarbamimidothioate
CID 3126837
(2Z)-N-(4-fluorophenyl)-2-[(4-methoxyphenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3139951
3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-N-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3141790
(1-methyl-2,5-dioxopyrrolidin-3-yl) N'-[(4-methoxyphenyl)methyl]-N-phenylcarbamimidothioate
CID 3623574
2-[(4-ethylphenyl)amino]-N-(4-methoxyphenyl)-4-oxo-5,6-dihydro-4H-1,3-thiazine-6-carboxamide
CID 135398935
N-(4-chlorophenyl)-2-[(4-methoxybenzyl)amino]-4-oxo-5,6-dihydro-4H-1,3-thiazine-6-carboxamide
CID 135401766
N-(4-methoxyphenyl)-2-[2-[(2-methoxyphenyl)methylimino]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135415534

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[(4-methoxyphenyl)methylimino]-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[(4-methoxyphenyl)methylimino]-4-oxo-1,3-thiazinane-6-carboxamide (CID 135412537) is N-(3,5-dimethylphenyl)-2-[(4-methoxyphenyl)methylimino]-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[(4-methoxyphenyl)methylimino]-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[(4-methoxyphenyl)methylimino]-4-oxo-1,3-thiazinane-6-carboxamide is COc1ccc(C/N=C2/NC(=O)CC(C(=O)Nc3cc(C)cc(C)c3)S2)cc1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[(4-methoxyphenyl)methylimino]-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is ILEYVOBLJLOPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-13-8-14(2)10-16(9-13)23-20(26)18-11-19(25)24-21(28-18)22-12-15-4-6-17(27-3)7-5-15/h4-10,18H,11-12H2,1-3H3,(H,23,26)(H,22,24,25).
What are the key properties of N-(3,5-dimethylphenyl)-2-[(4-methoxyphenyl)methylimino]-4-oxo-1,3-thiazinane-6-carboxamide?
N-(3,5-dimethylphenyl)-2-[(4-methoxyphenyl)methylimino]-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[(4-methoxyphenyl)methylimino]-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 135412537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).