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

C23H13BrN4O5S2 — CID 126338627

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

N-(4-bromophenyl)-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide (PubChem CID 126338627) has the molecular formula C23H13BrN4O5S2 and a molecular weight of 569.42 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 126338627
• Molecular Formula: C23H13BrN4O5S2
• Molecular Weight: 569.42 g/mol
• Exact Mass: 567.95
• IUPAC Name: N-(4-bromophenyl)-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)Nc1ccc(Br)cc1
• InChI: InChI=1S/C23H13BrN4O5S2/c24-12-4-6-13(7-5-12)25-19(29)11-34-23-26-16-9-8-14(10-18(16)35-23)27-21(30)15-2-1-3-17(28(32)33)20(15)22(27)31/h1-10H,11H2,(H,25,29)
• InChIKey: FYOHLDMCXNYWBN-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 122.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.42
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of N-(4-bromophenyl)-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide (CID 126338627) is N-(4-bromophenyl)-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(4-bromophenyl)-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)Nc1ccc(Br)cc1.

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

The InChIKey is FYOHLDMCXNYWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13BrN4O5S2/c24-12-4-6-13(7-5-12)25-19(29)11-34-23-26-16-9-8-14(10-18(16)35-23)27-21(30)15-2-1-3-17(28(32)33)20(15)22(27)31/h1-10H,11H2,(H,25,29).

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

N-(4-bromophenyl)-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide has a molecular weight of 569.42 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[[6-(4-nitro-1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 126338627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).