2-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole

C24H17Cl2N4O5S3- — CID 90057736

About 2-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole

2-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole (PubChem CID 90057736) has the molecular formula C24H17Cl2N4O5S3- and a molecular weight of 608.53 g/mol. Its IUPAC name is 2-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole
• PubChem CID: 90057736
• Molecular Formula: C24H17Cl2N4O5S3-
• Molecular Weight: 608.53 g/mol
• Exact Mass: 606.97
• IUPAC Name: 2-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole
• SMILES: O=S([O-])NCc1nnc(C(c2nc3ccc(-c4ccc(Cl)c(Cl)c4)cc3s2)S(=O)(=O)Cc2ccccc2)o1
• InChI: InChI=1S/C24H18Cl2N4O5S3/c25-17-8-6-15(10-18(17)26)16-7-9-19-20(11-16)36-24(28-19)22(23-30-29-21(35-23)12-27-37(31)32)38(33,34)13-14-4-2-1-3-5-14/h1-11,22,27H,12-13H2,(H,31,32)/p-1
• InChIKey: BLHFWZAWHUFCLP-UHFFFAOYSA-M
• XLogP: 5.24
• TPSA: 138.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.53
LogP ≤ 5	5.24
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-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole?

The IUPAC name of 2-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole (CID 90057736) is 2-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole.

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

The canonical SMILES for 2-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole is O=S([O-])NCc1nnc(C(c2nc3ccc(-c4ccc(Cl)c(Cl)c4)cc3s2)S(=O)(=O)Cc2ccccc2)o1.

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

The InChIKey is BLHFWZAWHUFCLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H18Cl2N4O5S3/c25-17-8-6-15(10-18(17)26)16-7-9-19-20(11-16)36-24(28-19)22(23-30-29-21(35-23)12-27-37(31)32)38(33,34)13-14-4-2-1-3-5-14/h1-11,22,27H,12-13H2,(H,31,32)/p-1.

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

2-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole has a molecular weight of 608.53 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzylsulfonyl-[6-(3,4-dichlorophenyl)-1,3-benzothiazol-2-yl]methyl]-5-[(sulfinatoamino)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 90057736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).