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

C29H27Cl2N3O5S — CID 4008348

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

ethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate (PubChem CID 4008348) has the molecular formula C29H27Cl2N3O5S and a molecular weight of 600.52 g/mol. Its IUPAC name is ethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
• PubChem CID: 4008348
• Molecular Formula: C29H27Cl2N3O5S
• Molecular Weight: 600.52 g/mol
• Exact Mass: 599.10
• IUPAC Name: ethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-[2-(4-methoxyphenyl)ethyl]-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)N2CCc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C29H27Cl2N3O5S/c1-3-39-28(37)19-6-8-22(9-7-19)33-29-34(13-12-18-4-10-24(38-2)11-5-18)26(35)17-25(40-29)27(36)32-23-15-20(30)14-21(31)16-23/h4-11,14-16,25H,3,12-13,17H2,1-2H3,(H,32,36)/b33-29-
• InChIKey: VJGCNQDRQGPRAU-IYOYZZHUSA-N
• XLogP: 6.38
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.52
LogP ≤ 5	6.38
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-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate (CID 4008348) is ethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-[2-(4-methoxyphenyl)ethyl]-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)N2CCc2ccc(OC)cc2)cc1.

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

The InChIKey is VJGCNQDRQGPRAU-IYOYZZHUSA-N. The full InChI is InChI=1S/C29H27Cl2N3O5S/c1-3-39-28(37)19-6-8-22(9-7-19)33-29-34(13-12-18-4-10-24(38-2)11-5-18)26(35)17-25(40-29)27(36)32-23-15-20(30)14-21(31)16-23/h4-11,14-16,25H,3,12-13,17H2,1-2H3,(H,32,36)/b33-29-.

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

ethyl 4-[[6-[(3,5-dichlorophenyl)carbamoyl]-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate has a molecular weight of 600.52 g/mol, XLogP of 6.38, 9 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-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate is sourced from PubChem (CID 4008348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).