ethyl 4-[[6-(methylcarbamoyl)-4-oxo-3-prop-2-enyl-1,3-thiazinan-2-ylidene]amino]benzoate

C18H21N3O4S — CID 660286

IUPACethyl 4-[[6-(methylcarbamoyl)-4-oxo-3-prop-2-enyl-1,3-thiazinan-2-ylidene]amino]benzoate
SMILESC=CCN1C(=O)CC(C(=O)NC)S/C1=N\c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C18H21N3O4S/c1-4-10-21-15(22)11-14(16(23)19-3)26-18(21)20-13-8-6-12(7-9-13)17(24)25-5-2/h4,6-9,14H,1,5,10-11H2,2-3H3,(H,19,23)/b20-18-
InChIKeyZBOKXKGYZDWCEJ-ZZEZOPTASA-N
MW375.45 g/mol
LogP2.12
Rot. Bonds6

About ethyl 4-[[6-(methylcarbamoyl)-4-oxo-3-prop-2-enyl-1,3-thiazinan-2-ylidene]amino]benzoate

ethyl 4-[[6-(methylcarbamoyl)-4-oxo-3-prop-2-enyl-1,3-thiazinan-2-ylidene]amino]benzoate (PubChem CID 660286) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is ethyl 4-[[6-(methylcarbamoyl)-4-oxo-3-prop-2-enyl-1,3-thiazinan-2-ylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-(methylcarbamoyl)-4-oxo-3-prop-2-enyl-1,3-thiazinan-2-ylidene]amino]benzoate
PubChem CID660286
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Nameethyl 4-[[6-(methylcarbamoyl)-4-oxo-3-prop-2-enyl-1,3-thiazinan-2-ylidene]amino]benzoate
SMILESC=CCN1C(=O)CC(C(=O)NC)S/C1=N\c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C18H21N3O4S/c1-4-10-21-15(22)11-14(16(23)19-3)26-18(21)20-13-8-6-12(7-9-13)17(24)25-5-2/h4,6-9,14H,1,5,10-11H2,2-3H3,(H,19,23)/b20-18-
InChIKeyZBOKXKGYZDWCEJ-ZZEZOPTASA-N
XLogP2.12
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(methylcarbamoyl)-4-oxo-3-prop-2-enyl-1,3-thiazinan-2-ylidene]amino]benzoate?
The IUPAC name of ethyl 4-[[6-(methylcarbamoyl)-4-oxo-3-prop-2-enyl-1,3-thiazinan-2-ylidene]amino]benzoate (CID 660286) is ethyl 4-[[6-(methylcarbamoyl)-4-oxo-3-prop-2-enyl-1,3-thiazinan-2-ylidene]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-(methylcarbamoyl)-4-oxo-3-prop-2-enyl-1,3-thiazinan-2-ylidene]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-(methylcarbamoyl)-4-oxo-3-prop-2-enyl-1,3-thiazinan-2-ylidene]amino]benzoate is C=CCN1C(=O)CC(C(=O)NC)S/C1=N\c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[[6-(methylcarbamoyl)-4-oxo-3-prop-2-enyl-1,3-thiazinan-2-ylidene]amino]benzoate?
The InChIKey is ZBOKXKGYZDWCEJ-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-4-10-21-15(22)11-14(16(23)19-3)26-18(21)20-13-8-6-12(7-9-13)17(24)25-5-2/h4,6-9,14H,1,5,10-11H2,2-3H3,(H,19,23)/b20-18-.
What are the key properties of ethyl 4-[[6-(methylcarbamoyl)-4-oxo-3-prop-2-enyl-1,3-thiazinan-2-ylidene]amino]benzoate?
ethyl 4-[[6-(methylcarbamoyl)-4-oxo-3-prop-2-enyl-1,3-thiazinan-2-ylidene]amino]benzoate has a molecular weight of 375.45 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(methylcarbamoyl)-4-oxo-3-prop-2-enyl-1,3-thiazinan-2-ylidene]amino]benzoate is sourced from PubChem (CID 660286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).