(2R)-N-(4-ethoxyphenyl)-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanamide

C₂₆H₂₀N₄O₆S₂ — CID 126343506

About (2R)-N-(4-ethoxyphenyl)-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanamide

(2R)-N-(4-ethoxyphenyl)-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanamide (PubChem CID 126343506) has the molecular formula C₂₆H₂₀N₄O₆S₂ and a molecular weight of 548.60 g/mol. Its IUPAC name is (2R)-N-(4-ethoxyphenyl)-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-(4-ethoxyphenyl)-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanamide
• PubChem CID: 126343506
• Molecular Formula: C₂₆H₂₀N₄O₆S₂
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.08
• IUPAC Name: (2R)-N-(4-ethoxyphenyl)-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanamide
• SMILES: CCOc1ccc(NC(=O)[C@@H](C)Sc2nc3ccc(N4C(=O)c5cccc([N+](=O)[O-])c5C4=O)cc3s2)cc1
• InChI: InChI=1S/C26H20N4O6S2/c1-3-36-17-10-7-15(8-11-17)27-23(31)14(2)37-26-28-19-12-9-16(13-21(19)38-26)29-24(32)18-5-4-6-20(30(34)35)22(18)25(29)33/h4-14H,3H2,1-2H3,(H,27,31)/t14-/m1/s1
• InChIKey: SWWMPDZLIFMKSO-CQSZACIVSA-N
• XLogP: 5.52
• TPSA: 131.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	5.52
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 (2R)-N-(4-ethoxyphenyl)-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanamide?

The IUPAC name of (2R)-N-(4-ethoxyphenyl)-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanamide (CID 126343506) is (2R)-N-(4-ethoxyphenyl)-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanamide.

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

The canonical SMILES for (2R)-N-(4-ethoxyphenyl)-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanamide is CCOc1ccc(NC(=O)[C@@H](C)Sc2nc3ccc(N4C(=O)c5cccc([N+](=O)[O-])c5C4=O)cc3s2)cc1.

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

The InChIKey is SWWMPDZLIFMKSO-CQSZACIVSA-N. The full InChI is InChI=1S/C26H20N4O6S2/c1-3-36-17-10-7-15(8-11-17)27-23(31)14(2)37-26-28-19-12-9-16(13-21(19)38-26)29-24(32)18-5-4-6-20(30(34)35)22(18)25(29)33/h4-14H,3H2,1-2H3,(H,27,31)/t14-/m1/s1.

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

(2R)-N-(4-ethoxyphenyl)-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanamide has a molecular weight of 548.60 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(4-ethoxyphenyl)-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 126343506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126343506 — identifiers, structure, computed properties (public domain)

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