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

C31H32ClN3O5S — CID 3955921

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

ethyl 4-[[6-[(4-butoxyphenyl)carbamoyl]-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate (PubChem CID 3955921) has the molecular formula C31H32ClN3O5S and a molecular weight of 594.13 g/mol. Its IUPAC name is ethyl 4-[[6-[(4-butoxyphenyl)carbamoyl]-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[6-[(4-butoxyphenyl)carbamoyl]-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
• PubChem CID: 3955921
• Molecular Formula: C31H32ClN3O5S
• Molecular Weight: 594.13 g/mol
• Exact Mass: 593.18
• IUPAC Name: ethyl 4-[[6-[(4-butoxyphenyl)carbamoyl]-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
• SMILES: CCCCOc1ccc(NC(=O)C2CC(=O)N(Cc3ccc(Cl)cc3)/C(=N/c3ccc(C(=O)OCC)cc3)S2)cc1
• InChI: InChI=1S/C31H32ClN3O5S/c1-3-5-18-40-26-16-14-24(15-17-26)33-29(37)27-19-28(36)35(20-21-6-10-23(32)11-7-21)31(41-27)34-25-12-8-22(9-13-25)30(38)39-4-2/h6-17,27H,3-5,18-20H2,1-2H3,(H,33,37)/b34-31-
• InChIKey: LBERJZYQBWTTRK-NMSHJFGGSA-N
• XLogP: 6.86
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.13
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[6-[(4-butoxyphenyl)carbamoyl]-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate (CID 3955921) is ethyl 4-[[6-[(4-butoxyphenyl)carbamoyl]-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[6-[(4-butoxyphenyl)carbamoyl]-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate is CCCCOc1ccc(NC(=O)C2CC(=O)N(Cc3ccc(Cl)cc3)/C(=N/c3ccc(C(=O)OCC)cc3)S2)cc1.

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

The InChIKey is LBERJZYQBWTTRK-NMSHJFGGSA-N. The full InChI is InChI=1S/C31H32ClN3O5S/c1-3-5-18-40-26-16-14-24(15-17-26)33-29(37)27-19-28(36)35(20-21-6-10-23(32)11-7-21)31(41-27)34-25-12-8-22(9-13-25)30(38)39-4-2/h6-17,27H,3-5,18-20H2,1-2H3,(H,33,37)/b34-31-.

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

ethyl 4-[[6-[(4-butoxyphenyl)carbamoyl]-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate has a molecular weight of 594.13 g/mol, XLogP of 6.86, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[6-[(4-butoxyphenyl)carbamoyl]-3-[(4-chlorophenyl)methyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate is sourced from PubChem (CID 3955921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).