7-bromo-1-(4-hexoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H23BrN2O4S — CID 4707854

About 7-bromo-1-(4-hexoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-1-(4-hexoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4707854) has the molecular formula C26H23BrN2O4S and a molecular weight of 539.45 g/mol. Its IUPAC name is 7-bromo-1-(4-hexoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-bromo-1-(4-hexoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4707854
• Molecular Formula: C26H23BrN2O4S
• Molecular Weight: 539.45 g/mol
• Exact Mass: 538.06
• IUPAC Name: 7-bromo-1-(4-hexoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)cc1
• InChI: InChI=1S/C26H23BrN2O4S/c1-2-3-4-5-13-32-18-9-6-16(7-10-18)22-21-23(30)19-15-17(27)8-11-20(19)33-24(21)25(31)29(22)26-28-12-14-34-26/h6-12,14-15,22H,2-5,13H2,1H3
• InChIKey: DUQICAONUWPBAX-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 72.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.45
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(4-hexoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-bromo-1-(4-hexoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4707854) is 7-bromo-1-(4-hexoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 7-bromo-1-(4-hexoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 7-bromo-1-(4-hexoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)cc1.

What is the InChIKey of 7-bromo-1-(4-hexoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is DUQICAONUWPBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN2O4S/c1-2-3-4-5-13-32-18-9-6-16(7-10-18)22-21-23(30)19-15-17(27)8-11-20(19)33-24(21)25(31)29(22)26-28-12-14-34-26/h6-12,14-15,22H,2-5,13H2,1H3.

What are the key properties of 7-bromo-1-(4-hexoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

7-bromo-1-(4-hexoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 539.45 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-1-(4-hexoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4707854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).