ethyl 4-[[6-[(3-bromophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate

C21H20BrN3O4S — CID 4047939

IUPACethyl 4-[[6-[(3-bromophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2\SC(C(=O)Nc3cccc(Br)c3)CC(=O)N2C)cc1
InChIInChI=1S/C21H20BrN3O4S/c1-3-29-20(28)13-7-9-15(10-8-13)24-21-25(2)18(26)12-17(30-21)19(27)23-16-6-4-5-14(22)11-16/h4-11,17H,3,12H2,1-2H3,(H,23,27)/b24-21-
InChIKeyAWWPTXBZEGLIRU-FLFQWRMESA-N
MW490.38 g/mol
LogP4.22
Rot. Bonds5

About ethyl 4-[[6-[(3-bromophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate

ethyl 4-[[6-[(3-bromophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate (PubChem CID 4047939) has the molecular formula C21H20BrN3O4S and a molecular weight of 490.38 g/mol. Its IUPAC name is ethyl 4-[[6-[(3-bromophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-[(3-bromophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
PubChem CID4047939
Molecular FormulaC21H20BrN3O4S
Molecular Weight490.38 g/mol
Exact Mass489.04
IUPAC Nameethyl 4-[[6-[(3-bromophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2\SC(C(=O)Nc3cccc(Br)c3)CC(=O)N2C)cc1
InChIInChI=1S/C21H20BrN3O4S/c1-3-29-20(28)13-7-9-15(10-8-13)24-21-25(2)18(26)12-17(30-21)19(27)23-16-6-4-5-14(22)11-16/h4-11,17H,3,12H2,1-2H3,(H,23,27)/b24-21-
InChIKeyAWWPTXBZEGLIRU-FLFQWRMESA-N
XLogP4.22
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[6-[(3-bromophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate with MolForge

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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
(6S)-2-(4-bromophenyl)imino-N-(3-ethoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 1414430
ethyl 4-[[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 5203774
ethyl 4-[[3-[2-(4-fluorophenyl)ethyl]-6-[(3-methylphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3786956
ethyl 4-[[3-benzyl-6-[(4-bromophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 3435805
ethyl 4-[[3-methyl-4-oxo-6-(2-phenylethylcarbamoyl)-1,3-thiazinan-2-ylidene]amino]benzoate
CID 2936328
2-(4-ethoxyphenyl)imino-N-(3-methoxyphenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5213539
4-[[(6R)-2-(4-bromophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 1114306
3-[[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3739882
methyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 4183775
4-[[2-(4-ethoxycarbonylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 3140632
(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 ethyl 4-[[6-[(3-bromophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?
The IUPAC name of ethyl 4-[[6-[(3-bromophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate (CID 4047939) is ethyl 4-[[6-[(3-bromophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-[(3-bromophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-[(3-bromophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2\SC(C(=O)Nc3cccc(Br)c3)CC(=O)N2C)cc1.
What is the InChIKey of ethyl 4-[[6-[(3-bromophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?
The InChIKey is AWWPTXBZEGLIRU-FLFQWRMESA-N. The full InChI is InChI=1S/C21H20BrN3O4S/c1-3-29-20(28)13-7-9-15(10-8-13)24-21-25(2)18(26)12-17(30-21)19(27)23-16-6-4-5-14(22)11-16/h4-11,17H,3,12H2,1-2H3,(H,23,27)/b24-21-.
What are the key properties of ethyl 4-[[6-[(3-bromophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?
ethyl 4-[[6-[(3-bromophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate has a molecular weight of 490.38 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-[(3-bromophenyl)carbamoyl]-3-methyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate is sourced from PubChem (CID 4047939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).