ethyl 4-[[(6R)-3-[(4-chlorophenyl)methyl]-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate

C30H28ClN3O6S — CID 98062630

About ethyl 4-[[(6R)-3-[(4-chlorophenyl)methyl]-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate

ethyl 4-[[(6R)-3-[(4-chlorophenyl)methyl]-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate (PubChem CID 98062630) has the molecular formula C30H28ClN3O6S and a molecular weight of 594.09 g/mol. Its IUPAC name is ethyl 4-[[(6R)-3-[(4-chlorophenyl)methyl]-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(6R)-3-[(4-chlorophenyl)methyl]-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
• PubChem CID: 98062630
• Molecular Formula: C30H28ClN3O6S
• Molecular Weight: 594.09 g/mol
• Exact Mass: 593.14
• IUPAC Name: ethyl 4-[[(6R)-3-[(4-chlorophenyl)methyl]-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)OCC)cc3)CC(=O)N2Cc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C30H28ClN3O6S/c1-3-39-28(37)20-7-13-23(14-8-20)32-27(36)25-17-26(35)34(18-19-5-11-22(31)12-6-19)30(41-25)33-24-15-9-21(10-16-24)29(38)40-4-2/h5-16,25H,3-4,17-18H2,1-2H3,(H,32,36)/b33-30-/t25-/m1/s1
• InChIKey: CNFARUUEYVRVET-QNRSTHINSA-N
• XLogP: 5.85
• TPSA: 114.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.09
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-[[(6R)-3-[(4-chlorophenyl)methyl]-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?

The IUPAC name of ethyl 4-[[(6R)-3-[(4-chlorophenyl)methyl]-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate (CID 98062630) is ethyl 4-[[(6R)-3-[(4-chlorophenyl)methyl]-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[(6R)-3-[(4-chlorophenyl)methyl]-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[(6R)-3-[(4-chlorophenyl)methyl]-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate is CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)OCC)cc3)CC(=O)N2Cc2ccc(Cl)cc2)cc1.

What is the InChIKey of ethyl 4-[[(6R)-3-[(4-chlorophenyl)methyl]-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?

The InChIKey is CNFARUUEYVRVET-QNRSTHINSA-N. The full InChI is InChI=1S/C30H28ClN3O6S/c1-3-39-28(37)20-7-13-23(14-8-20)32-27(36)25-17-26(35)34(18-19-5-11-22(31)12-6-19)30(41-25)33-24-15-9-21(10-16-24)29(38)40-4-2/h5-16,25H,3-4,17-18H2,1-2H3,(H,32,36)/b33-30-/t25-/m1/s1.

What are the key properties of ethyl 4-[[(6R)-3-[(4-chlorophenyl)methyl]-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?

ethyl 4-[[(6R)-3-[(4-chlorophenyl)methyl]-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate has a molecular weight of 594.09 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(6R)-3-[(4-chlorophenyl)methyl]-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate is sourced from PubChem (CID 98062630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).