4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-phenylbenzenesulfonamide

C27H23N3O5S2 — CID 15751815

About 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-phenylbenzenesulfonamide

4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-phenylbenzenesulfonamide (PubChem CID 15751815) has the molecular formula C27H23N3O5S2 and a molecular weight of 533.63 g/mol. Its IUPAC name is 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-phenylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-phenylbenzenesulfonamide
• PubChem CID: 15751815
• Molecular Formula: C27H23N3O5S2
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.11
• IUPAC Name: 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-phenylbenzenesulfonamide
• SMILES: Cc1oc(-c2ccccc2)nc1CN(c1ccccc1)S(=O)(=O)c1ccc(CC2SC(=O)NC2=O)cc1
• InChI: InChI=1S/C27H23N3O5S2/c1-18-23(28-26(35-18)20-8-4-2-5-9-20)17-30(21-10-6-3-7-11-21)37(33,34)22-14-12-19(13-15-22)16-24-25(31)29-27(32)36-24/h2-15,24H,16-17H2,1H3,(H,29,31,32)
• InChIKey: NKWJNXHYYWBBFZ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 109.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-phenylbenzenesulfonamide?

The IUPAC name of 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-phenylbenzenesulfonamide (CID 15751815) is 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-phenylbenzenesulfonamide.

What is the SMILES notation for 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-phenylbenzenesulfonamide?

The canonical SMILES for 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-phenylbenzenesulfonamide is Cc1oc(-c2ccccc2)nc1CN(c1ccccc1)S(=O)(=O)c1ccc(CC2SC(=O)NC2=O)cc1.

What is the InChIKey of 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-phenylbenzenesulfonamide?

The InChIKey is NKWJNXHYYWBBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5S2/c1-18-23(28-26(35-18)20-8-4-2-5-9-20)17-30(21-10-6-3-7-11-21)37(33,34)22-14-12-19(13-15-22)16-24-25(31)29-27(32)36-24/h2-15,24H,16-17H2,1H3,(H,29,31,32).

What are the key properties of 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-phenylbenzenesulfonamide?

4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-phenylbenzenesulfonamide has a molecular weight of 533.63 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 15751815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).