N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide

C22H20N2O3S3 — CID 35847930

About N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide

N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide (PubChem CID 35847930) has the molecular formula C22H20N2O3S3 and a molecular weight of 456.61 g/mol. Its IUPAC name is N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
• PubChem CID: 35847930
• Molecular Formula: C22H20N2O3S3
• Molecular Weight: 456.61 g/mol
• Exact Mass: 456.06
• IUPAC Name: N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
• SMILES: O=C(COc1ccc(C2SCCS2)cc1)Nc1nc(-c2ccc3c(c2)CCO3)cs1
• InChI: InChI=1S/C22H20N2O3S3/c25-20(12-27-17-4-1-14(2-5-17)21-28-9-10-29-21)24-22-23-18(13-30-22)15-3-6-19-16(11-15)7-8-26-19/h1-6,11,13,21H,7-10,12H2,(H,23,24,25)
• InChIKey: BCIWVKBROMSOQT-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.61
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?

The IUPAC name of N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide (CID 35847930) is N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide.

What is the SMILES notation for N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?

The canonical SMILES for N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide is O=C(COc1ccc(C2SCCS2)cc1)Nc1nc(-c2ccc3c(c2)CCO3)cs1.

What is the InChIKey of N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?

The InChIKey is BCIWVKBROMSOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S3/c25-20(12-27-17-4-1-14(2-5-17)21-28-9-10-29-21)24-22-23-18(13-30-22)15-3-6-19-16(11-15)7-8-26-19/h1-6,11,13,21H,7-10,12H2,(H,23,24,25).

What are the key properties of N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?

N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide has a molecular weight of 456.61 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 35847930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).