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

C23H19FN4O5S3 — CID 90079024

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

5-[[5-[(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-propan-2-ylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 90079024) has the molecular formula C23H19FN4O5S3 and a molecular weight of 546.63 g/mol. Its IUPAC name is 5-[[5-[(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-propan-2-ylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[5-[(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-propan-2-ylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 90079024
• Molecular Formula: C23H19FN4O5S3
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.05
• IUPAC Name: 5-[[5-[(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-propan-2-ylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: CC(C)S(=O)(=O)C(c1nnc(CC2SC(=O)NC2=O)o1)c1nc2c(F)cc(-c3ccccc3)cc2s1
• InChI: InChI=1S/C23H19FN4O5S3/c1-11(2)36(31,32)19(21-28-27-17(33-21)10-16-20(29)26-23(30)35-16)22-25-18-14(24)8-13(9-15(18)34-22)12-6-4-3-5-7-12/h3-9,11,16,19H,10H2,1-2H3,(H,26,29,30)
• InChIKey: AMHOMJACMHJSMW-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 132.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	4.29
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-[(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-propan-2-ylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[5-[(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-propan-2-ylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 90079024) is 5-[[5-[(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-propan-2-ylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[[5-[(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-propan-2-ylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione is CC(C)S(=O)(=O)C(c1nnc(CC2SC(=O)NC2=O)o1)c1nc2c(F)cc(-c3ccccc3)cc2s1.

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

The InChIKey is AMHOMJACMHJSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O5S3/c1-11(2)36(31,32)19(21-28-27-17(33-21)10-16-20(29)26-23(30)35-16)22-25-18-14(24)8-13(9-15(18)34-22)12-6-4-3-5-7-12/h3-9,11,16,19H,10H2,1-2H3,(H,26,29,30).

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

5-[[5-[(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-propan-2-ylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 546.63 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[(4-fluoro-6-phenyl-1,3-benzothiazol-2-yl)-propan-2-ylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 90079024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).