5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylimidazolidine-2,4-dione

C21H17FN6O5S2 — CID 90056582

About 5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylimidazolidine-2,4-dione

5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylimidazolidine-2,4-dione (PubChem CID 90056582) has the molecular formula C21H17FN6O5S2 and a molecular weight of 516.54 g/mol. Its IUPAC name is 5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylimidazolidine-2,4-dione
• PubChem CID: 90056582
• Molecular Formula: C21H17FN6O5S2
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.07
• IUPAC Name: 5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylimidazolidine-2,4-dione
• SMILES: CC1(Cc2nnc(CS(=O)(=O)Cc3nc4ccc(-c5ccc(F)nc5)cc4s3)o2)NC(=O)NC1=O
• InChI: InChI=1S/C21H17FN6O5S2/c1-21(19(29)25-20(30)26-21)7-16-27-28-17(33-16)9-35(31,32)10-18-24-13-4-2-11(6-14(13)34-18)12-3-5-15(22)23-8-12/h2-6,8H,7,9-10H2,1H3,(H2,25,26,29,30)
• InChIKey: KXGBWGFWEYOQTC-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 157.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylimidazolidine-2,4-dione?

The IUPAC name of 5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylimidazolidine-2,4-dione (CID 90056582) is 5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylimidazolidine-2,4-dione.

What is the SMILES notation for 5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylimidazolidine-2,4-dione?

The canonical SMILES for 5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylimidazolidine-2,4-dione is CC1(Cc2nnc(CS(=O)(=O)Cc3nc4ccc(-c5ccc(F)nc5)cc4s3)o2)NC(=O)NC1=O.

What is the InChIKey of 5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylimidazolidine-2,4-dione?

The InChIKey is KXGBWGFWEYOQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O5S2/c1-21(19(29)25-20(30)26-21)7-16-27-28-17(33-16)9-35(31,32)10-18-24-13-4-2-11(6-14(13)34-18)12-3-5-15(22)23-8-12/h2-6,8H,7,9-10H2,1H3,(H2,25,26,29,30).

What are the key properties of 5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylimidazolidine-2,4-dione?

5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 516.54 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]methylsulfonylmethyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 90056582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).