ethyl 2-[(1S)-1-(3-bromophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

C24H17BrN2O5S — CID 1303213

About ethyl 2-[(1S)-1-(3-bromophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(1S)-1-(3-bromophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 1303213) has the molecular formula C24H17BrN2O5S and a molecular weight of 525.38 g/mol. Its IUPAC name is ethyl 2-[(1S)-1-(3-bromophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(1S)-1-(3-bromophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 1303213
• Molecular Formula: C24H17BrN2O5S
• Molecular Weight: 525.38 g/mol
• Exact Mass: 524.00
• IUPAC Name: ethyl 2-[(1S)-1-(3-bromophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(Br)c2)nc1C
• InChI: InChI=1S/C24H17BrN2O5S/c1-3-31-23(30)21-12(2)26-24(33-21)27-18(13-7-6-8-14(25)11-13)17-19(28)15-9-4-5-10-16(15)32-20(17)22(27)29/h4-11,18H,3H2,1-2H3/t18-/m0/s1
• InChIKey: FQDNGRZXDVPWMG-SFHVURJKSA-N
• XLogP: 5.25
• TPSA: 89.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.38
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S)-1-(3-bromophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[(1S)-1-(3-bromophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 1303213) is ethyl 2-[(1S)-1-(3-bromophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[(1S)-1-(3-bromophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[(1S)-1-(3-bromophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(Br)c2)nc1C.

What is the InChIKey of ethyl 2-[(1S)-1-(3-bromophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is FQDNGRZXDVPWMG-SFHVURJKSA-N. The full InChI is InChI=1S/C24H17BrN2O5S/c1-3-31-23(30)21-12(2)26-24(33-21)27-18(13-7-6-8-14(25)11-13)17-19(28)15-9-4-5-10-16(15)32-20(17)22(27)29/h4-11,18H,3H2,1-2H3/t18-/m0/s1.

What are the key properties of ethyl 2-[(1S)-1-(3-bromophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[(1S)-1-(3-bromophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 525.38 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1S)-1-(3-bromophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 1303213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).