N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide

C22H22N2O5S2 — CID 3435657

About N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide

N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide (PubChem CID 3435657) has the molecular formula C22H22N2O5S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• PubChem CID: 3435657
• Molecular Formula: C22H22N2O5S2
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.10
• IUPAC Name: N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• SMILES: O=C(Nc1ccc2nc(SCCC3OCCCO3)sc2c1)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C22H22N2O5S2/c25-16-3-1-4-17-20(16)14(12-29-17)21(26)23-13-5-6-15-18(11-13)31-22(24-15)30-10-7-19-27-8-2-9-28-19/h5-6,11-12,19H,1-4,7-10H2,(H,23,26)
• InChIKey: VAQQPAGSYRIEIW-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide?

The IUPAC name of N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide (CID 3435657) is N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide.

What is the SMILES notation for N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide?

The canonical SMILES for N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide is O=C(Nc1ccc2nc(SCCC3OCCCO3)sc2c1)c1coc2c1C(=O)CCC2.

What is the InChIKey of N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide?

The InChIKey is VAQQPAGSYRIEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S2/c25-16-3-1-4-17-20(16)14(12-29-17)21(26)23-13-5-6-15-18(11-13)31-22(24-15)30-10-7-19-27-8-2-9-28-19/h5-6,11-12,19H,1-4,7-10H2,(H,23,26).

What are the key properties of N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide?

N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-yl]-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide is sourced from PubChem (CID 3435657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).