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

C25H19BrN2O5S — CID 4707790

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

2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-ethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4707790) has the molecular formula C25H19BrN2O5S and a molecular weight of 539.41 g/mol. Its IUPAC name is 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-ethoxyphenyl)-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-ethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4707790
• Molecular Formula: C25H19BrN2O5S
• Molecular Weight: 539.41 g/mol
• Exact Mass: 538.02
• IUPAC Name: 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-ethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCOc1cccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1
• InChI: InChI=1S/C25H19BrN2O5S/c1-4-32-16-7-5-6-14(10-16)20-19-21(30)17-11-15(26)8-9-18(17)33-22(19)24(31)28(20)25-27-12(2)23(34-25)13(3)29/h5-11,20H,4H2,1-3H3
• InChIKey: HFGDIOQAOWARGI-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 89.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.41
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-ethoxyphenyl)-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-ethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4707790) is 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-ethoxyphenyl)-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-ethoxyphenyl)-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-ethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1.

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

The InChIKey is HFGDIOQAOWARGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN2O5S/c1-4-32-16-7-5-6-14(10-16)20-19-21(30)17-11-15(26)8-9-18(17)33-22(19)24(31)28(20)25-27-12(2)23(34-25)13(3)29/h5-11,20H,4H2,1-3H3.

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

2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-bromo-1-(3-ethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 539.41 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-ethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4707790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).