2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H27BrN2O6S — CID 4707654

About 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4707654) has the molecular formula C29H27BrN2O6S and a molecular weight of 611.51 g/mol. Its IUPAC name is 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4707654
• Molecular Formula: C29H27BrN2O6S
• Molecular Weight: 611.51 g/mol
• Exact Mass: 610.08
• IUPAC Name: 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1OC
• InChI: InChI=1S/C29H27BrN2O6S/c1-5-6-7-12-37-21-10-8-17(13-22(21)36-4)24-23-25(34)19-14-18(30)9-11-20(19)38-26(23)28(35)32(24)29-31-15(2)27(39-29)16(3)33/h8-11,13-14,24H,5-7,12H2,1-4H3
• InChIKey: POSZCQIOWDPCAN-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 98.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.51
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4707654) is 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1OC.

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

The InChIKey is POSZCQIOWDPCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN2O6S/c1-5-6-7-12-37-21-10-8-17(13-22(21)36-4)24-23-25(34)19-14-18(30)9-11-20(19)38-26(23)28(35)32(24)29-31-15(2)27(39-29)16(3)33/h8-11,13-14,24H,5-7,12H2,1-4H3.

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

2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 611.51 g/mol, XLogP of 6.85, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4707654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).