2-[[6-(4-chloro-3-fluorophenyl)-1,3-benzothiazol-2-yl]-(2-methoxyethylsulfonyl)methyl]-5-[(sulfinoamino)methyl]-1,3,4-oxadiazole

C20H18ClFN4O6S3 — CID 90056757

About 2-[[6-(4-chloro-3-fluorophenyl)-1,3-benzothiazol-2-yl]-(2-methoxyethylsulfonyl)methyl]-5-[(sulfinoamino)methyl]-1,3,4-oxadiazole

2-[[6-(4-chloro-3-fluorophenyl)-1,3-benzothiazol-2-yl]-(2-methoxyethylsulfonyl)methyl]-5-[(sulfinoamino)methyl]-1,3,4-oxadiazole (PubChem CID 90056757) has the molecular formula C20H18ClFN4O6S3 and a molecular weight of 561.04 g/mol. Its IUPAC name is 2-[[6-(4-chloro-3-fluorophenyl)-1,3-benzothiazol-2-yl]-(2-methoxyethylsulfonyl)methyl]-5-[(sulfinoamino)methyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[[6-(4-chloro-3-fluorophenyl)-1,3-benzothiazol-2-yl]-(2-methoxyethylsulfonyl)methyl]-5-[(sulfinoamino)methyl]-1,3,4-oxadiazole
• PubChem CID: 90056757
• Molecular Formula: C20H18ClFN4O6S3
• Molecular Weight: 561.04 g/mol
• Exact Mass: 560.01
• IUPAC Name: 2-[[6-(4-chloro-3-fluorophenyl)-1,3-benzothiazol-2-yl]-(2-methoxyethylsulfonyl)methyl]-5-[(sulfinoamino)methyl]-1,3,4-oxadiazole
• SMILES: COCCS(=O)(=O)C(c1nnc(CNS(=O)O)o1)c1nc2ccc(-c3ccc(Cl)c(F)c3)cc2s1
• InChI: InChI=1S/C20H18ClFN4O6S3/c1-31-6-7-35(29,30)18(19-26-25-17(32-19)10-23-34(27)28)20-24-15-5-3-12(9-16(15)33-20)11-2-4-13(21)14(22)8-11/h2-5,8-9,18,23H,6-7,10H2,1H3,(H,27,28)
• InChIKey: ULLNABZVGNXHOF-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 144.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.04
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
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-[[6-(4-chloro-3-fluorophenyl)-1,3-benzothiazol-2-yl]-(2-methoxyethylsulfonyl)methyl]-5-[(sulfinoamino)methyl]-1,3,4-oxadiazole?

The IUPAC name of 2-[[6-(4-chloro-3-fluorophenyl)-1,3-benzothiazol-2-yl]-(2-methoxyethylsulfonyl)methyl]-5-[(sulfinoamino)methyl]-1,3,4-oxadiazole (CID 90056757) is 2-[[6-(4-chloro-3-fluorophenyl)-1,3-benzothiazol-2-yl]-(2-methoxyethylsulfonyl)methyl]-5-[(sulfinoamino)methyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-[[6-(4-chloro-3-fluorophenyl)-1,3-benzothiazol-2-yl]-(2-methoxyethylsulfonyl)methyl]-5-[(sulfinoamino)methyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-[[6-(4-chloro-3-fluorophenyl)-1,3-benzothiazol-2-yl]-(2-methoxyethylsulfonyl)methyl]-5-[(sulfinoamino)methyl]-1,3,4-oxadiazole is COCCS(=O)(=O)C(c1nnc(CNS(=O)O)o1)c1nc2ccc(-c3ccc(Cl)c(F)c3)cc2s1.

What is the InChIKey of 2-[[6-(4-chloro-3-fluorophenyl)-1,3-benzothiazol-2-yl]-(2-methoxyethylsulfonyl)methyl]-5-[(sulfinoamino)methyl]-1,3,4-oxadiazole?

The InChIKey is ULLNABZVGNXHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O6S3/c1-31-6-7-35(29,30)18(19-26-25-17(32-19)10-23-34(27)28)20-24-15-5-3-12(9-16(15)33-20)11-2-4-13(21)14(22)8-11/h2-5,8-9,18,23H,6-7,10H2,1H3,(H,27,28).

What are the key properties of 2-[[6-(4-chloro-3-fluorophenyl)-1,3-benzothiazol-2-yl]-(2-methoxyethylsulfonyl)methyl]-5-[(sulfinoamino)methyl]-1,3,4-oxadiazole?

2-[[6-(4-chloro-3-fluorophenyl)-1,3-benzothiazol-2-yl]-(2-methoxyethylsulfonyl)methyl]-5-[(sulfinoamino)methyl]-1,3,4-oxadiazole has a molecular weight of 561.04 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(4-chloro-3-fluorophenyl)-1,3-benzothiazol-2-yl]-(2-methoxyethylsulfonyl)methyl]-5-[(sulfinoamino)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 90056757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).