3-[[2-(3-chlorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid

C27H24ClN3O5S — CID 3503947

About 3-[[2-(3-chlorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid

3-[[2-(3-chlorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (PubChem CID 3503947) has the molecular formula C27H24ClN3O5S and a molecular weight of 538.03 g/mol. Its IUPAC name is 3-[[2-(3-chlorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-(3-chlorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
• PubChem CID: 3503947
• Molecular Formula: C27H24ClN3O5S
• Molecular Weight: 538.03 g/mol
• Exact Mass: 537.11
• IUPAC Name: 3-[[2-(3-chlorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
• SMILES: COc1ccc(CCN2C(=O)CC(C(=O)Nc3cccc(C(=O)O)c3)S/C2=N\c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C27H24ClN3O5S/c1-36-22-10-8-17(9-11-22)12-13-31-24(32)16-23(37-27(31)30-21-7-3-5-19(28)15-21)25(33)29-20-6-2-4-18(14-20)26(34)35/h2-11,14-15,23H,12-13,16H2,1H3,(H,29,33)(H,34,35)/b30-27-
• InChIKey: OVXUMSSJTPYXCZ-IKPAITLHSA-N
• XLogP: 5.25
• TPSA: 108.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.03
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
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 3-[[2-(3-chlorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?

The IUPAC name of 3-[[2-(3-chlorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (CID 3503947) is 3-[[2-(3-chlorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

What is the SMILES notation for 3-[[2-(3-chlorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?

The canonical SMILES for 3-[[2-(3-chlorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is COc1ccc(CCN2C(=O)CC(C(=O)Nc3cccc(C(=O)O)c3)S/C2=N\c2cccc(Cl)c2)cc1.

What is the InChIKey of 3-[[2-(3-chlorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?

The InChIKey is OVXUMSSJTPYXCZ-IKPAITLHSA-N. The full InChI is InChI=1S/C27H24ClN3O5S/c1-36-22-10-8-17(9-11-22)12-13-31-24(32)16-23(37-27(31)30-21-7-3-5-19(28)15-21)25(33)29-20-6-2-4-18(14-20)26(34)35/h2-11,14-15,23H,12-13,16H2,1H3,(H,29,33)(H,34,35)/b30-27-.

What are the key properties of 3-[[2-(3-chlorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?

3-[[2-(3-chlorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid has a molecular weight of 538.03 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(3-chlorophenyl)imino-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 3503947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).