2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide

C23H27N3O3S — CID 3762773

IUPAC2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
SMILESCCCOc1ccc(NC(=O)C2CC(=O)N(C)/C(=N/c3ccc(C)c(C)c3)S2)cc1
InChIInChI=1S/C23H27N3O3S/c1-5-12-29-19-10-8-17(9-11-19)24-22(28)20-14-21(27)26(4)23(30-20)25-18-7-6-15(2)16(3)13-18/h6-11,13,20H,5,12,14H2,1-4H3,(H,24,28)/b25-23-
InChIKeyUAARFLVRIFKWRS-BZZOAKBMSA-N
MW425.55 g/mol
LogP4.68
Rot. Bonds6

About 2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide

2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide (PubChem CID 3762773) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
PubChem CID3762773
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
SMILESCCCOc1ccc(NC(=O)C2CC(=O)N(C)/C(=N/c3ccc(C)c(C)c3)S2)cc1
InChIInChI=1S/C23H27N3O3S/c1-5-12-29-19-10-8-17(9-11-19)24-22(28)20-14-21(27)26(4)23(30-20)25-18-7-6-15(2)16(3)13-18/h6-11,13,20H,5,12,14H2,1-4H3,(H,24,28)/b25-23-
InChIKeyUAARFLVRIFKWRS-BZZOAKBMSA-N
XLogP4.68
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4263876
N-(4-chlorophenyl)-2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5006043
(6S)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1114374
2-(1,3-benzodioxol-5-ylimino)-N-(4-hexoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5096368
N-(4-methoxyphenyl)-2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3523859
2-(3,5-dichloro-4-hydroxyphenyl)imino-N-(4-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 4057517
N-(4-hexoxyphenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 4125017
2-(3-chloro-4-methoxyphenyl)imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 4139932
2-(3-chlorophenyl)imino-3-heptyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 4052639
3-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3739882
2-(4-ethoxyphenyl)imino-N-(3-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5213539
(6S)-2-(3-chloro-4-methylphenyl)imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1421266

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?
The IUPAC name of 2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide (CID 3762773) is 2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for 2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?
The canonical SMILES for 2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide is CCCOc1ccc(NC(=O)C2CC(=O)N(C)/C(=N/c3ccc(C)c(C)c3)S2)cc1.
What is the InChIKey of 2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?
The InChIKey is UAARFLVRIFKWRS-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-5-12-29-19-10-8-17(9-11-19)24-22(28)20-14-21(27)26(4)23(30-20)25-18-7-6-15(2)16(3)13-18/h6-11,13,20H,5,12,14H2,1-4H3,(H,24,28)/b25-23-.
What are the key properties of 2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?
2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3762773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).