1-(3-methoxy-4-pentoxyphenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H26N2O5S — CID 4707407

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

1-(3-methoxy-4-pentoxyphenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4707407) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is 1-(3-methoxy-4-pentoxyphenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-methoxy-4-pentoxyphenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4707407
• Molecular Formula: C27H26N2O5S
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.16
• IUPAC Name: 1-(3-methoxy-4-pentoxyphenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nccs2)cc1OC
• InChI: InChI=1S/C27H26N2O5S/c1-4-5-6-12-33-20-10-8-17(15-21(20)32-3)23-22-24(30)18-14-16(2)7-9-19(18)34-25(22)26(31)29(23)27-28-11-13-35-27/h7-11,13-15,23H,4-6,12H2,1-3H3
• InChIKey: CTQRZLNCCSRZHW-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 81.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	5.89
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 1-(3-methoxy-4-pentoxyphenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(3-methoxy-4-pentoxyphenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4707407) is 1-(3-methoxy-4-pentoxyphenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 1-(3-methoxy-4-pentoxyphenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nccs2)cc1OC.

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

The InChIKey is CTQRZLNCCSRZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-4-5-6-12-33-20-10-8-17(15-21(20)32-3)23-22-24(30)18-14-16(2)7-9-19(18)34-25(22)26(31)29(23)27-28-11-13-35-27/h7-11,13-15,23H,4-6,12H2,1-3H3.

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

1-(3-methoxy-4-pentoxyphenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 490.58 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxy-4-pentoxyphenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4707407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).