ethyl 4-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate

C23H25N3O4S — CID 4263876

IUPACethyl 4-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CC(=O)N(C)/C(=N/c3ccc(C)c(C)c3)S2)cc1
InChIInChI=1S/C23H25N3O4S/c1-5-30-22(29)16-7-10-17(11-8-16)24-21(28)19-13-20(27)26(4)23(31-19)25-18-9-6-14(2)15(3)12-18/h6-12,19H,5,13H2,1-4H3,(H,24,28)/b25-23-
InChIKeyOQFXPWWGOKBFJV-BZZOAKBMSA-N
MW439.54 g/mol
LogP4.07
Rot. Bonds5

About ethyl 4-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate

ethyl 4-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate (PubChem CID 4263876) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is ethyl 4-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
PubChem CID4263876
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Nameethyl 4-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CC(=O)N(C)/C(=N/c3ccc(C)c(C)c3)S2)cc1
InChIInChI=1S/C23H25N3O4S/c1-5-30-22(29)16-7-10-17(11-8-16)24-21(28)19-13-20(27)26(4)23(31-19)25-18-9-6-14(2)15(3)12-18/h6-12,19H,5,13H2,1-4H3,(H,24,28)/b25-23-
InChIKeyOQFXPWWGOKBFJV-BZZOAKBMSA-N
XLogP4.07
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 5203774
N-(4-chlorophenyl)-2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5006043
2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
CID 3762773
ethyl 4-[[6-[(3-bromophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 4047939
3-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3739882
4-[[2-(4-ethoxycarbonylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3140632
ethyl 4-[[(6R)-3-butyl-2-(3,5-dichlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 25304889
methyl 4-[[6-[(4-fluorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3139953
methyl 4-[[2-(4-fluorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4089654
ethyl 4-[[3-ethyl-6-[(4-fluorophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 4618409
methyl 4-[[(6R)-2-(3,5-dichloro-4-hydroxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 1114434
ethyl 4-[[3-methyl-4-oxo-6-(2-phenylethylcarbamoyl)-1,3-thiazinan-2-ylidene]amino]benzoate
CID 2936328

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate (CID 4263876) is ethyl 4-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CC(=O)N(C)/C(=N/c3ccc(C)c(C)c3)S2)cc1.
What is the InChIKey of ethyl 4-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
The InChIKey is OQFXPWWGOKBFJV-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-5-30-22(29)16-7-10-17(11-8-16)24-21(28)19-13-20(27)26(4)23(31-19)25-18-9-6-14(2)15(3)12-18/h6-12,19H,5,13H2,1-4H3,(H,24,28)/b25-23-.
What are the key properties of ethyl 4-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
ethyl 4-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate has a molecular weight of 439.54 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate is sourced from PubChem (CID 4263876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).