ethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate

C28H25Cl2N3O5S — CID 3435804

About ethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate

ethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate (PubChem CID 3435804) has the molecular formula C28H25Cl2N3O5S and a molecular weight of 586.50 g/mol. Its IUPAC name is ethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
• PubChem CID: 3435804
• Molecular Formula: C28H25Cl2N3O5S
• Molecular Weight: 586.50 g/mol
• Exact Mass: 585.09
• IUPAC Name: ethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1ccc(/N=C2\SC(C(=O)Nc3cc(Cl)cc(Cl)c3)CC(=O)N2Cc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C28H25Cl2N3O5S/c1-3-38-27(36)18-6-8-21(9-7-18)32-28-33(16-17-4-10-23(37-2)11-5-17)25(34)15-24(39-28)26(35)31-22-13-19(29)12-20(30)14-22/h4-14,24H,3,15-16H2,1-2H3,(H,31,35)/b32-28-
• InChIKey: OMBGRDRJQXHRFZ-BLCKFSMSSA-N
• XLogP: 6.34
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.50
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate (CID 3435804) is ethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate.

What is the SMILES notation for ethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?

The canonical SMILES for ethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2\SC(C(=O)Nc3cc(Cl)cc(Cl)c3)CC(=O)N2Cc2ccc(OC)cc2)cc1.

What is the InChIKey of ethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?

The InChIKey is OMBGRDRJQXHRFZ-BLCKFSMSSA-N. The full InChI is InChI=1S/C28H25Cl2N3O5S/c1-3-38-27(36)18-6-8-21(9-7-18)32-28-33(16-17-4-10-23(37-2)11-5-17)25(34)15-24(39-28)26(35)31-22-13-19(29)12-20(30)14-22/h4-14,24H,3,15-16H2,1-2H3,(H,31,35)/b32-28-.

What are the key properties of ethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?

ethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate has a molecular weight of 586.50 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate is sourced from PubChem (CID 3435804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).