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

C27H24BrN3O4S — CID 3435805

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

ethyl 4-[[3-benzyl-6-[(4-bromophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate (PubChem CID 3435805) has the molecular formula C27H24BrN3O4S and a molecular weight of 566.48 g/mol. Its IUPAC name is ethyl 4-[[3-benzyl-6-[(4-bromophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[3-benzyl-6-[(4-bromophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
• PubChem CID: 3435805
• Molecular Formula: C27H24BrN3O4S
• Molecular Weight: 566.48 g/mol
• Exact Mass: 565.07
• IUPAC Name: ethyl 4-[[3-benzyl-6-[(4-bromophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1ccc(/N=C2\SC(C(=O)Nc3ccc(Br)cc3)CC(=O)N2Cc2ccccc2)cc1
• InChI: InChI=1S/C27H24BrN3O4S/c1-2-35-26(34)19-8-12-22(13-9-19)30-27-31(17-18-6-4-3-5-7-18)24(32)16-23(36-27)25(33)29-21-14-10-20(28)11-15-21/h3-15,23H,2,16-17H2,1H3,(H,29,33)/b30-27-
• InChIKey: BOWKVYCCDOPXOG-IKPAITLHSA-N
• XLogP: 5.79
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.48
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[3-benzyl-6-[(4-bromophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate (CID 3435805) is ethyl 4-[[3-benzyl-6-[(4-bromophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[3-benzyl-6-[(4-bromophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2\SC(C(=O)Nc3ccc(Br)cc3)CC(=O)N2Cc2ccccc2)cc1.

What is the InChIKey of ethyl 4-[[3-benzyl-6-[(4-bromophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?

The InChIKey is BOWKVYCCDOPXOG-IKPAITLHSA-N. The full InChI is InChI=1S/C27H24BrN3O4S/c1-2-35-26(34)19-8-12-22(13-9-19)30-27-31(17-18-6-4-3-5-7-18)24(32)16-23(36-27)25(33)29-21-14-10-20(28)11-15-21/h3-15,23H,2,16-17H2,1H3,(H,29,33)/b30-27-.

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

ethyl 4-[[3-benzyl-6-[(4-bromophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate has a molecular weight of 566.48 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[3-benzyl-6-[(4-bromophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate is sourced from PubChem (CID 3435805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).