2-[(3-bromophenyl)methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole

C24H18BrN4O5S3- — CID 90057545

About 2-[(3-bromophenyl)methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole

2-[(3-bromophenyl)methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole (PubChem CID 90057545) has the molecular formula C24H18BrN4O5S3- and a molecular weight of 618.54 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole
• PubChem CID: 90057545
• Molecular Formula: C24H18BrN4O5S3-
• Molecular Weight: 618.54 g/mol
• Exact Mass: 616.96
• IUPAC Name: 2-[(3-bromophenyl)methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole
• SMILES: O=S([O-])NCc1nnc(C(c2nc3ccc(-c4ccccc4)cc3s2)S(=O)(=O)Cc2cccc(Br)c2)o1
• InChI: InChI=1S/C24H19BrN4O5S3/c25-18-8-4-5-15(11-18)14-37(32,33)22(23-29-28-21(34-23)13-26-36(30)31)24-27-19-10-9-17(12-20(19)35-24)16-6-2-1-3-7-16/h1-12,22,26H,13-14H2,(H,30,31)/p-1
• InChIKey: SHMMSKLCUGXAQJ-UHFFFAOYSA-M
• XLogP: 4.70
• TPSA: 138.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.54
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole?

The IUPAC name of 2-[(3-bromophenyl)methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole (CID 90057545) is 2-[(3-bromophenyl)methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-[(3-bromophenyl)methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-[(3-bromophenyl)methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole is O=S([O-])NCc1nnc(C(c2nc3ccc(-c4ccccc4)cc3s2)S(=O)(=O)Cc2cccc(Br)c2)o1.

What is the InChIKey of 2-[(3-bromophenyl)methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole?

The InChIKey is SHMMSKLCUGXAQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H19BrN4O5S3/c25-18-8-4-5-15(11-18)14-37(32,33)22(23-29-28-21(34-23)13-26-36(30)31)24-27-19-10-9-17(12-20(19)35-24)16-6-2-1-3-7-16/h1-12,22,26H,13-14H2,(H,30,31)/p-1.

What are the key properties of 2-[(3-bromophenyl)methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole?

2-[(3-bromophenyl)methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole has a molecular weight of 618.54 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)methylsulfonyl-(6-phenyl-1,3-benzothiazol-2-yl)methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 90057545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).