N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-fluorobenzamide

C24H20FN3O4S2 — CID 23904279

About N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-fluorobenzamide

N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-fluorobenzamide (PubChem CID 23904279) has the molecular formula C24H20FN3O4S2 and a molecular weight of 497.57 g/mol. Its IUPAC name is N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-fluorobenzamide
• PubChem CID: 23904279
• Molecular Formula: C24H20FN3O4S2
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.09
• IUPAC Name: N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-fluorobenzamide
• SMILES: COc1ccc(OC)c(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4F)cc3s2)c1
• InChI: InChI=1S/C24H20FN3O4S2/c1-31-15-8-10-20(32-2)19(12-15)27-22(29)13-33-24-28-18-9-7-14(11-21(18)34-24)26-23(30)16-5-3-4-6-17(16)25/h3-12H,13H2,1-2H3,(H,26,30)(H,27,29)
• InChIKey: BJGRIRDVSNIJNX-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-fluorobenzamide?

The IUPAC name of N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-fluorobenzamide (CID 23904279) is N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-fluorobenzamide.

What is the SMILES notation for N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-fluorobenzamide?

The canonical SMILES for N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-fluorobenzamide is COc1ccc(OC)c(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4F)cc3s2)c1.

What is the InChIKey of N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-fluorobenzamide?

The InChIKey is BJGRIRDVSNIJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O4S2/c1-31-15-8-10-20(32-2)19(12-15)27-22(29)13-33-24-28-18-9-7-14(11-21(18)34-24)26-23(30)16-5-3-4-6-17(16)25/h3-12H,13H2,1-2H3,(H,26,30)(H,27,29).

What are the key properties of N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-fluorobenzamide?

N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-fluorobenzamide has a molecular weight of 497.57 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-fluorobenzamide is sourced from PubChem (CID 23904279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).