N-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide

C27H23FN2O2S — CID 4965269

About N-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide

N-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide (PubChem CID 4965269) has the molecular formula C27H23FN2O2S and a molecular weight of 458.56 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
• PubChem CID: 4965269
• Molecular Formula: C27H23FN2O2S
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.15
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
• SMILES: Cc1cc2occ(CC(=O)N(c3ccc(F)cc3)c3nc4ccccc4s3)c2cc1C(C)C
• InChI: InChI=1S/C27H23FN2O2S/c1-16(2)21-14-22-18(15-32-24(22)12-17(21)3)13-26(31)30(20-10-8-19(28)9-11-20)27-29-23-6-4-5-7-25(23)33-27/h4-12,14-16H,13H2,1-3H3
• InChIKey: ZEKHXNJLSIBWRT-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 46.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide (CID 4965269) is N-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide is Cc1cc2occ(CC(=O)N(c3ccc(F)cc3)c3nc4ccccc4s3)c2cc1C(C)C.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide?

The InChIKey is ZEKHXNJLSIBWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O2S/c1-16(2)21-14-22-18(15-32-24(22)12-17(21)3)13-26(31)30(20-10-8-19(28)9-11-20)27-29-23-6-4-5-7-25(23)33-27/h4-12,14-16H,13H2,1-3H3.

What are the key properties of N-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide?

N-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide has a molecular weight of 458.56 g/mol, XLogP of 7.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide is sourced from PubChem (CID 4965269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).