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

C27H33N3O6S — CID 3506066

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

methyl 4-[[6-[2-(3,4-diethoxyphenyl)ethylcarbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate (PubChem CID 3506066) has the molecular formula C27H33N3O6S and a molecular weight of 527.64 g/mol. Its IUPAC name is methyl 4-[[6-[2-(3,4-diethoxyphenyl)ethylcarbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[6-[2-(3,4-diethoxyphenyl)ethylcarbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
• PubChem CID: 3506066
• Molecular Formula: C27H33N3O6S
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.21
• IUPAC Name: methyl 4-[[6-[2-(3,4-diethoxyphenyl)ethylcarbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
• SMILES: CCOc1ccc(CCNC(=O)C2CC(=O)N(CC)/C(=N/c3ccc(C(=O)OC)cc3)S2)cc1OCC
• InChI: InChI=1S/C27H33N3O6S/c1-5-30-24(31)17-23(37-27(30)29-20-11-9-19(10-12-20)26(33)34-4)25(32)28-15-14-18-8-13-21(35-6-2)22(16-18)36-7-3/h8-13,16,23H,5-7,14-15,17H2,1-4H3,(H,28,32)/b29-27-
• InChIKey: VKKGMRCKQVRCDT-OHYPFYFLSA-N
• XLogP: 3.97
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[2-(3,4-diethoxyphenyl)ethylcarbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?

The IUPAC name of methyl 4-[[6-[2-(3,4-diethoxyphenyl)ethylcarbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate (CID 3506066) is methyl 4-[[6-[2-(3,4-diethoxyphenyl)ethylcarbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate.

What is the SMILES notation for methyl 4-[[6-[2-(3,4-diethoxyphenyl)ethylcarbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?

The canonical SMILES for methyl 4-[[6-[2-(3,4-diethoxyphenyl)ethylcarbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate is CCOc1ccc(CCNC(=O)C2CC(=O)N(CC)/C(=N/c3ccc(C(=O)OC)cc3)S2)cc1OCC.

What is the InChIKey of methyl 4-[[6-[2-(3,4-diethoxyphenyl)ethylcarbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?

The InChIKey is VKKGMRCKQVRCDT-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H33N3O6S/c1-5-30-24(31)17-23(37-27(30)29-20-11-9-19(10-12-20)26(33)34-4)25(32)28-15-14-18-8-13-21(35-6-2)22(16-18)36-7-3/h8-13,16,23H,5-7,14-15,17H2,1-4H3,(H,28,32)/b29-27-.

What are the key properties of methyl 4-[[6-[2-(3,4-diethoxyphenyl)ethylcarbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?

methyl 4-[[6-[2-(3,4-diethoxyphenyl)ethylcarbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate has a molecular weight of 527.64 g/mol, XLogP of 3.97, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[6-[2-(3,4-diethoxyphenyl)ethylcarbamoyl]-3-ethyl-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate is sourced from PubChem (CID 3506066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).