ethyl 4-[[3-benzamido-1-(4-chlorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carbonyl]amino]benzoate

C27H23ClN4O5S — CID 17324572

About ethyl 4-[[3-benzamido-1-(4-chlorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carbonyl]amino]benzoate

ethyl 4-[[3-benzamido-1-(4-chlorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carbonyl]amino]benzoate (PubChem CID 17324572) has the molecular formula C27H23ClN4O5S and a molecular weight of 551.02 g/mol. Its IUPAC name is ethyl 4-[[3-benzamido-1-(4-chlorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[3-benzamido-1-(4-chlorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carbonyl]amino]benzoate
• PubChem CID: 17324572
• Molecular Formula: C27H23ClN4O5S
• Molecular Weight: 551.02 g/mol
• Exact Mass: 550.11
• IUPAC Name: ethyl 4-[[3-benzamido-1-(4-chlorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carbonyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C(=S)N2NC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C27H23ClN4O5S/c1-2-37-26(36)18-8-12-20(13-9-18)29-25(35)22-16-23(33)31(21-14-10-19(28)11-15-21)27(38)32(22)30-24(34)17-6-4-3-5-7-17/h3-15,22H,2,16H2,1H3,(H,29,35)(H,30,34)
• InChIKey: IBINQAQPNHABFI-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.02
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-benzamido-1-(4-chlorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carbonyl]amino]benzoate?

The IUPAC name of ethyl 4-[[3-benzamido-1-(4-chlorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carbonyl]amino]benzoate (CID 17324572) is ethyl 4-[[3-benzamido-1-(4-chlorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carbonyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[3-benzamido-1-(4-chlorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carbonyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[3-benzamido-1-(4-chlorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C(=S)N2NC(=O)c2ccccc2)cc1.

What is the InChIKey of ethyl 4-[[3-benzamido-1-(4-chlorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carbonyl]amino]benzoate?

The InChIKey is IBINQAQPNHABFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O5S/c1-2-37-26(36)18-8-12-20(13-9-18)29-25(35)22-16-23(33)31(21-14-10-19(28)11-15-21)27(38)32(22)30-24(34)17-6-4-3-5-7-17/h3-15,22H,2,16H2,1H3,(H,29,35)(H,30,34).

What are the key properties of ethyl 4-[[3-benzamido-1-(4-chlorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carbonyl]amino]benzoate?

ethyl 4-[[3-benzamido-1-(4-chlorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carbonyl]amino]benzoate has a molecular weight of 551.02 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[3-benzamido-1-(4-chlorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-4-carbonyl]amino]benzoate is sourced from PubChem (CID 17324572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).