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

C21H19Cl2N3O4S — CID 5180966

IUPACmethyl 4-[[2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
SMILESCCN1C(=O)CC(C(=O)Nc2ccc(C(=O)OC)cc2)S/C1=N\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H19Cl2N3O4S/c1-3-26-18(27)11-17(31-21(26)25-14-8-9-15(22)16(23)10-14)19(28)24-13-6-4-12(5-7-13)20(29)30-2/h4-10,17H,3,11H2,1-2H3,(H,24,28)/b25-21-
InChIKeyOPKDTIONZCCOKF-DAFNUICNSA-N
MW480.37 g/mol
LogP4.76
Rot. Bonds5

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

methyl 4-[[2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate (PubChem CID 5180966) has the molecular formula C21H19Cl2N3O4S and a molecular weight of 480.37 g/mol. Its IUPAC name is methyl 4-[[2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
PubChem CID5180966
Molecular FormulaC21H19Cl2N3O4S
Molecular Weight480.37 g/mol
Exact Mass479.05
IUPAC Namemethyl 4-[[2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
SMILESCCN1C(=O)CC(C(=O)Nc2ccc(C(=O)OC)cc2)S/C1=N\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H19Cl2N3O4S/c1-3-26-18(27)11-17(31-21(26)25-14-8-9-15(22)16(23)10-14)19(28)24-13-6-4-12(5-7-13)20(29)30-2/h4-10,17H,3,11H2,1-2H3,(H,24,28)/b25-21-
InChIKeyOPKDTIONZCCOKF-DAFNUICNSA-N
XLogP4.76
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 4-[[2-(4-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 3253755
methyl 4-[[2-(3,5-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4126418
methyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 5113036
4-[[(6R)-3-ethyl-2-(4-methoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 41067012
N-(3-chloro-4-methylphenyl)-2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 5140673
methyl 4-[[(6S)-6-[(3-chlorophenyl)carbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 1128885
2-(3,4-dichlorophenyl)imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3140609
N-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 4161927
methyl 4-[[(6S)-2-[4-[chloro(difluoro)methoxy]phenyl]imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 1039387
2-(4-bromophenyl)imino-N-(3,4-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 3498476
N-(3,4-dichlorophenyl)-3-ethyl-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 4139931
methyl 4-[[2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 4084312

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate (CID 5180966) is methyl 4-[[2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate is CCN1C(=O)CC(C(=O)Nc2ccc(C(=O)OC)cc2)S/C1=N\c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 4-[[2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
The InChIKey is OPKDTIONZCCOKF-DAFNUICNSA-N. The full InChI is InChI=1S/C21H19Cl2N3O4S/c1-3-26-18(27)11-17(31-21(26)25-14-8-9-15(22)16(23)10-14)19(28)24-13-6-4-12(5-7-13)20(29)30-2/h4-10,17H,3,11H2,1-2H3,(H,24,28)/b25-21-.
What are the key properties of methyl 4-[[2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?
methyl 4-[[2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate has a molecular weight of 480.37 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate is sourced from PubChem (CID 5180966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).