ethyl 4-[[3-[(2-chlorophenyl)methyl]-6-[(4-iodophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate

C27H23ClIN3O4S — CID 5019937

About ethyl 4-[[3-[(2-chlorophenyl)methyl]-6-[(4-iodophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate

ethyl 4-[[3-[(2-chlorophenyl)methyl]-6-[(4-iodophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate (PubChem CID 5019937) has the molecular formula C27H23ClIN3O4S and a molecular weight of 647.92 g/mol. Its IUPAC name is ethyl 4-[[3-[(2-chlorophenyl)methyl]-6-[(4-iodophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[3-[(2-chlorophenyl)methyl]-6-[(4-iodophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
• PubChem CID: 5019937
• Molecular Formula: C27H23ClIN3O4S
• Molecular Weight: 647.92 g/mol
• Exact Mass: 647.01
• IUPAC Name: ethyl 4-[[3-[(2-chlorophenyl)methyl]-6-[(4-iodophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1ccc(/N=C2\SC(C(=O)Nc3ccc(I)cc3)CC(=O)N2Cc2ccccc2Cl)cc1
• InChI: InChI=1S/C27H23ClIN3O4S/c1-2-36-26(35)17-7-11-21(12-8-17)31-27-32(16-18-5-3-4-6-22(18)28)24(33)15-23(37-27)25(34)30-20-13-9-19(29)10-14-20/h3-14,23H,2,15-16H2,1H3,(H,30,34)/b31-27-
• InChIKey: LJTXAFQVSJGKKQ-QVTSOHHYSA-N
• XLogP: 6.28
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.92
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[3-[(2-chlorophenyl)methyl]-6-[(4-iodophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate (CID 5019937) is ethyl 4-[[3-[(2-chlorophenyl)methyl]-6-[(4-iodophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[3-[(2-chlorophenyl)methyl]-6-[(4-iodophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2\SC(C(=O)Nc3ccc(I)cc3)CC(=O)N2Cc2ccccc2Cl)cc1.

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

The InChIKey is LJTXAFQVSJGKKQ-QVTSOHHYSA-N. The full InChI is InChI=1S/C27H23ClIN3O4S/c1-2-36-26(35)17-7-11-21(12-8-17)31-27-32(16-18-5-3-4-6-22(18)28)24(33)15-23(37-27)25(34)30-20-13-9-19(29)10-14-20/h3-14,23H,2,15-16H2,1H3,(H,30,34)/b31-27-.

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

ethyl 4-[[3-[(2-chlorophenyl)methyl]-6-[(4-iodophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate has a molecular weight of 647.92 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[3-[(2-chlorophenyl)methyl]-6-[(4-iodophenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate is sourced from PubChem (CID 5019937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).