methyl 4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate

C26H22ClN3O4S — CID 40849640

About methyl 4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate

methyl 4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate (PubChem CID 40849640) has the molecular formula C26H22ClN3O4S and a molecular weight of 508.00 g/mol. Its IUPAC name is methyl 4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
• PubChem CID: 40849640
• Molecular Formula: C26H22ClN3O4S
• Molecular Weight: 508.00 g/mol
• Exact Mass: 507.10
• IUPAC Name: methyl 4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc(Cl)cc3)/C(=N/c3ccccc3)S2)cc1
• InChI: InChI=1S/C26H22ClN3O4S/c1-34-25(33)18-9-13-21(14-10-18)28-24(32)22-15-23(31)30(16-17-7-11-19(27)12-8-17)26(35-22)29-20-5-3-2-4-6-20/h2-14,22H,15-16H2,1H3,(H,28,32)/b29-26-/t22-/m0/s1
• InChIKey: QJIFCLKNNUGFSN-RPHWMWBOSA-N
• XLogP: 5.29
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.00
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate?

The IUPAC name of methyl 4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate (CID 40849640) is methyl 4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate.

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

The canonical SMILES for methyl 4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc(Cl)cc3)/C(=N/c3ccccc3)S2)cc1.

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

The InChIKey is QJIFCLKNNUGFSN-RPHWMWBOSA-N. The full InChI is InChI=1S/C26H22ClN3O4S/c1-34-25(33)18-9-13-21(14-10-18)28-24(32)22-15-23(31)30(16-17-7-11-19(27)12-8-17)26(35-22)29-20-5-3-2-4-6-20/h2-14,22H,15-16H2,1H3,(H,28,32)/b29-26-/t22-/m0/s1.

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

methyl 4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate has a molecular weight of 508.00 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(6S)-3-[(4-chlorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazinane-6-carbonyl]amino]benzoate is sourced from PubChem (CID 40849640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).