N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(2-fluorophenoxy)acetamide

C23H18FN3O3S2 — CID 46264031

About N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(2-fluorophenoxy)acetamide

N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(2-fluorophenoxy)acetamide (PubChem CID 46264031) has the molecular formula C23H18FN3O3S2 and a molecular weight of 467.55 g/mol. Its IUPAC name is N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(2-fluorophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(2-fluorophenoxy)acetamide
• PubChem CID: 46264031
• Molecular Formula: C23H18FN3O3S2
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.08
• IUPAC Name: N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(2-fluorophenoxy)acetamide
• SMILES: O=C(COc1ccccc1F)Nc1ccc2nc(SCC(=O)Nc3ccccc3)sc2c1
• InChI: InChI=1S/C23H18FN3O3S2/c24-17-8-4-5-9-19(17)30-13-21(28)26-16-10-11-18-20(12-16)32-23(27-18)31-14-22(29)25-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,25,29)(H,26,28)
• InChIKey: ZFNZGPGJTDXBOU-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(2-fluorophenoxy)acetamide?

The IUPAC name of N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(2-fluorophenoxy)acetamide (CID 46264031) is N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(2-fluorophenoxy)acetamide.

What is the SMILES notation for N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(2-fluorophenoxy)acetamide?

The canonical SMILES for N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(2-fluorophenoxy)acetamide is O=C(COc1ccccc1F)Nc1ccc2nc(SCC(=O)Nc3ccccc3)sc2c1.

What is the InChIKey of N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(2-fluorophenoxy)acetamide?

The InChIKey is ZFNZGPGJTDXBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O3S2/c24-17-8-4-5-9-19(17)30-13-21(28)26-16-10-11-18-20(12-16)32-23(27-18)31-14-22(29)25-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,25,29)(H,26,28).

What are the key properties of N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(2-fluorophenoxy)acetamide?

N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(2-fluorophenoxy)acetamide has a molecular weight of 467.55 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-2-(2-fluorophenoxy)acetamide is sourced from PubChem (CID 46264031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).