7-bromo-1-(4-hexoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H24BrN3O4S — CID 4704977

About 7-bromo-1-(4-hexoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-1-(4-hexoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4704977) has the molecular formula C26H24BrN3O4S and a molecular weight of 554.47 g/mol. Its IUPAC name is 7-bromo-1-(4-hexoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-bromo-1-(4-hexoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4704977
• Molecular Formula: C26H24BrN3O4S
• Molecular Weight: 554.47 g/mol
• Exact Mass: 553.07
• IUPAC Name: 7-bromo-1-(4-hexoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nnc(C)s2)cc1
• InChI: InChI=1S/C26H24BrN3O4S/c1-3-4-5-6-13-33-18-10-7-16(8-11-18)22-21-23(31)19-14-17(27)9-12-20(19)34-24(21)25(32)30(22)26-29-28-15(2)35-26/h7-12,14,22H,3-6,13H2,1-2H3
• InChIKey: DMOGYJHYTNUJEY-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 85.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.47
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-bromo-1-(4-hexoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4704977) is 7-bromo-1-(4-hexoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 7-bromo-1-(4-hexoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 7-bromo-1-(4-hexoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nnc(C)s2)cc1.

What is the InChIKey of 7-bromo-1-(4-hexoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is DMOGYJHYTNUJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN3O4S/c1-3-4-5-6-13-33-18-10-7-16(8-11-18)22-21-23(31)19-14-17(27)9-12-20(19)34-24(21)25(32)30(22)26-29-28-15(2)35-26/h7-12,14,22H,3-6,13H2,1-2H3.

What are the key properties of 7-bromo-1-(4-hexoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

7-bromo-1-(4-hexoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 554.47 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-1-(4-hexoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4704977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).