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

C30H30BrN3O6S — CID 4588527

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

ethyl 4-[[6-[(4-bromophenyl)carbamoyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate (PubChem CID 4588527) has the molecular formula C30H30BrN3O6S and a molecular weight of 640.56 g/mol. Its IUPAC name is ethyl 4-[[6-[(4-bromophenyl)carbamoyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[6-[(4-bromophenyl)carbamoyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
• PubChem CID: 4588527
• Molecular Formula: C30H30BrN3O6S
• Molecular Weight: 640.56 g/mol
• Exact Mass: 639.10
• IUPAC Name: ethyl 4-[[6-[(4-bromophenyl)carbamoyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1ccc(/N=C2\SC(C(=O)Nc3ccc(Br)cc3)CC(=O)N2CCc2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C30H30BrN3O6S/c1-4-40-29(37)20-6-10-23(11-7-20)33-30-34(16-15-19-5-14-24(38-2)25(17-19)39-3)27(35)18-26(41-30)28(36)32-22-12-8-21(31)9-13-22/h5-14,17,26H,4,15-16,18H2,1-3H3,(H,32,36)/b33-30-
• InChIKey: RTXDVSBYNFTKRV-MEIHLTSWSA-N
• XLogP: 5.85
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.56
LogP ≤ 5	5.85
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 ethyl 4-[[6-[(4-bromophenyl)carbamoyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 4-[[6-[(4-bromophenyl)carbamoyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate (CID 4588527) is ethyl 4-[[6-[(4-bromophenyl)carbamoyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[6-[(4-bromophenyl)carbamoyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2\SC(C(=O)Nc3ccc(Br)cc3)CC(=O)N2CCc2ccc(OC)c(OC)c2)cc1.

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

The InChIKey is RTXDVSBYNFTKRV-MEIHLTSWSA-N. The full InChI is InChI=1S/C30H30BrN3O6S/c1-4-40-29(37)20-6-10-23(11-7-20)33-30-34(16-15-19-5-14-24(38-2)25(17-19)39-3)27(35)18-26(41-30)28(36)32-22-12-8-21(31)9-13-22/h5-14,17,26H,4,15-16,18H2,1-3H3,(H,32,36)/b33-30-.

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

ethyl 4-[[6-[(4-bromophenyl)carbamoyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate has a molecular weight of 640.56 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[6-[(4-bromophenyl)carbamoyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate is sourced from PubChem (CID 4588527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).