5-[[5-[benzylsulfonyl-(7-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione

C27H19FN4O5S3 — CID 90057551

About 5-[[5-[benzylsulfonyl-(7-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione

5-[[5-[benzylsulfonyl-(7-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 90057551) has the molecular formula C27H19FN4O5S3 and a molecular weight of 594.67 g/mol. Its IUPAC name is 5-[[5-[benzylsulfonyl-(7-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[5-[benzylsulfonyl-(7-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 90057551
• Molecular Formula: C27H19FN4O5S3
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.05
• IUPAC Name: 5-[[5-[benzylsulfonyl-(7-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)C(Cc2nnc(C(c3nc4ccc(-c5ccccc5)c(F)c4s3)S(=O)(=O)Cc3ccccc3)o2)S1
• InChI: InChI=1S/C27H19FN4O5S3/c28-21-17(16-9-5-2-6-10-16)11-12-18-22(21)39-26(29-18)23(40(35,36)14-15-7-3-1-4-8-15)25-32-31-20(37-25)13-19-24(33)30-27(34)38-19/h1-12,19,23H,13-14H2,(H,30,33,34)
• InChIKey: GCJPSTPGINJSHP-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 132.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[benzylsulfonyl-(7-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[5-[benzylsulfonyl-(7-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 90057551) is 5-[[5-[benzylsulfonyl-(7-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[5-[benzylsulfonyl-(7-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[5-[benzylsulfonyl-(7-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2nnc(C(c3nc4ccc(-c5ccccc5)c(F)c4s3)S(=O)(=O)Cc3ccccc3)o2)S1.

What is the InChIKey of 5-[[5-[benzylsulfonyl-(7-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is GCJPSTPGINJSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN4O5S3/c28-21-17(16-9-5-2-6-10-16)11-12-18-22(21)39-26(29-18)23(40(35,36)14-15-7-3-1-4-8-15)25-32-31-20(37-25)13-19-24(33)30-27(34)38-19/h1-12,19,23H,13-14H2,(H,30,33,34).

What are the key properties of 5-[[5-[benzylsulfonyl-(7-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione?

5-[[5-[benzylsulfonyl-(7-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 594.67 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[benzylsulfonyl-(7-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 90057551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).