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

C23H25N3O4S — CID 3526930

IUPACethyl 4-[[6-(methylcarbamoyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinan-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2\SC(C(=O)NC)CC(=O)N2CCc2ccccc2)cc1
InChIInChI=1S/C23H25N3O4S/c1-3-30-22(29)17-9-11-18(12-10-17)25-23-26(14-13-16-7-5-4-6-8-16)20(27)15-19(31-23)21(28)24-2/h4-12,19H,3,13-15H2,1-2H3,(H,24,28)/b25-23-
InChIKeyOSAHQZRDZSKXPQ-BZZOAKBMSA-N
MW439.54 g/mol
LogP3.17
Rot. Bonds7

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

ethyl 4-[[6-(methylcarbamoyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinan-2-ylidene]amino]benzoate (PubChem CID 3526930) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is ethyl 4-[[6-(methylcarbamoyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinan-2-ylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-(methylcarbamoyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinan-2-ylidene]amino]benzoate
PubChem CID3526930
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Nameethyl 4-[[6-(methylcarbamoyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinan-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2\SC(C(=O)NC)CC(=O)N2CCc2ccccc2)cc1
InChIInChI=1S/C23H25N3O4S/c1-3-30-22(29)17-9-11-18(12-10-17)25-23-26(14-13-16-7-5-4-6-8-16)20(27)15-19(31-23)21(28)24-2/h4-12,19H,3,13-15H2,1-2H3,(H,24,28)/b25-23-
InChIKeyOSAHQZRDZSKXPQ-BZZOAKBMSA-N
XLogP3.17
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(methylcarbamoyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinan-2-ylidene]amino]benzoate?
The IUPAC name of ethyl 4-[[6-(methylcarbamoyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinan-2-ylidene]amino]benzoate (CID 3526930) is ethyl 4-[[6-(methylcarbamoyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinan-2-ylidene]amino]benzoate.
What is the SMILES notation for ethyl 4-[[6-(methylcarbamoyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinan-2-ylidene]amino]benzoate?
The canonical SMILES for ethyl 4-[[6-(methylcarbamoyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinan-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2\SC(C(=O)NC)CC(=O)N2CCc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[6-(methylcarbamoyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinan-2-ylidene]amino]benzoate?
The InChIKey is OSAHQZRDZSKXPQ-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-3-30-22(29)17-9-11-18(12-10-17)25-23-26(14-13-16-7-5-4-6-8-16)20(27)15-19(31-23)21(28)24-2/h4-12,19H,3,13-15H2,1-2H3,(H,24,28)/b25-23-.
What are the key properties of ethyl 4-[[6-(methylcarbamoyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinan-2-ylidene]amino]benzoate?
ethyl 4-[[6-(methylcarbamoyl)-4-oxo-3-(2-phenylethyl)-1,3-thiazinan-2-ylidene]amino]benzoate has a molecular weight of 439.54 g/mol, XLogP of 3.17, 7 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-(2-phenylethyl)-1,3-thiazinan-2-ylidene]amino]benzoate is sourced from PubChem (CID 3526930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).