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

C25H21BrN2O5S — CID 4707733

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

7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4707733) has the molecular formula C25H21BrN2O5S and a molecular weight of 541.42 g/mol. Its IUPAC name is 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4707733
• Molecular Formula: C25H21BrN2O5S
• Molecular Weight: 541.42 g/mol
• Exact Mass: 540.04
• IUPAC Name: 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)cc1OC
• InChI: InChI=1S/C25H21BrN2O5S/c1-3-4-10-32-18-7-5-14(12-19(18)31-2)21-20-22(29)16-13-15(26)6-8-17(16)33-23(20)24(30)28(21)25-27-9-11-34-25/h5-9,11-13,21H,3-4,10H2,1-2H3
• InChIKey: AZQDCOAGZYABMP-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 81.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.42
LogP ≤ 5	5.95
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-butoxy-3-methoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4707733) is 7-bromo-1-(4-butoxy-3-methoxyphenyl)-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-butoxy-3-methoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)cc1OC.

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

The InChIKey is AZQDCOAGZYABMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O5S/c1-3-4-10-32-18-7-5-14(12-19(18)31-2)21-20-22(29)16-13-15(26)6-8-17(16)33-23(20)24(30)28(21)25-27-9-11-34-25/h5-9,11-13,21H,3-4,10H2,1-2H3.

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

7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 541.42 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4707733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).