N-dibenzofuran-3-yl-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide

C29H16N4O6S2 — CID 124530517

About N-dibenzofuran-3-yl-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide

N-dibenzofuran-3-yl-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide (PubChem CID 124530517) has the molecular formula C29H16N4O6S2 and a molecular weight of 580.60 g/mol. Its IUPAC name is N-dibenzofuran-3-yl-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-dibenzofuran-3-yl-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 124530517
• Molecular Formula: C29H16N4O6S2
• Molecular Weight: 580.60 g/mol
• Exact Mass: 580.05
• IUPAC Name: N-dibenzofuran-3-yl-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nc2ccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2s1)Nc1ccc2c(c1)oc1ccccc12
• InChI: InChI=1S/C29H16N4O6S2/c34-25(30-15-8-10-18-17-4-1-2-7-22(17)39-23(18)12-15)14-40-29-31-20-11-9-16(13-24(20)41-29)32-27(35)19-5-3-6-21(33(37)38)26(19)28(32)36/h1-13H,14H2,(H,30,34)
• InChIKey: NOYMVMOOUHZZRJ-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 135.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.60
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-3-yl-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-dibenzofuran-3-yl-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide (CID 124530517) is N-dibenzofuran-3-yl-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-dibenzofuran-3-yl-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-dibenzofuran-3-yl-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nc2ccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2s1)Nc1ccc2c(c1)oc1ccccc12.

What is the InChIKey of N-dibenzofuran-3-yl-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

The InChIKey is NOYMVMOOUHZZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N4O6S2/c34-25(30-15-8-10-18-17-4-1-2-7-22(17)39-23(18)12-15)14-40-29-31-20-11-9-16(13-24(20)41-29)32-27(35)19-5-3-6-21(33(37)38)26(19)28(32)36/h1-13H,14H2,(H,30,34).

What are the key properties of N-dibenzofuran-3-yl-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?

N-dibenzofuran-3-yl-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide has a molecular weight of 580.60 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzofuran-3-yl-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 124530517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).