methyl 2-[7-fluoro-3,9-dioxo-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

C26H19FN2O6S — CID 4708284

About methyl 2-[7-fluoro-3,9-dioxo-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[7-fluoro-3,9-dioxo-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4708284) has the molecular formula C26H19FN2O6S and a molecular weight of 506.51 g/mol. Its IUPAC name is methyl 2-[7-fluoro-3,9-dioxo-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[7-fluoro-3,9-dioxo-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4708284
• Molecular Formula: C26H19FN2O6S
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.09
• IUPAC Name: methyl 2-[7-fluoro-3,9-dioxo-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1
• InChI: InChI=1S/C26H19FN2O6S/c1-4-11-34-16-8-5-14(6-9-16)20-19-21(30)17-12-15(27)7-10-18(17)35-22(19)24(31)29(20)26-28-13(2)23(36-26)25(32)33-3/h4-10,12,20H,1,11H2,2-3H3
• InChIKey: QKKPVVOGEMYFRS-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 98.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-fluoro-3,9-dioxo-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[7-fluoro-3,9-dioxo-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4708284) is methyl 2-[7-fluoro-3,9-dioxo-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[7-fluoro-3,9-dioxo-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[7-fluoro-3,9-dioxo-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1.

What is the InChIKey of methyl 2-[7-fluoro-3,9-dioxo-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is QKKPVVOGEMYFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN2O6S/c1-4-11-34-16-8-5-14(6-9-16)20-19-21(30)17-12-15(27)7-10-18(17)35-22(19)24(31)29(20)26-28-13(2)23(36-26)25(32)33-3/h4-10,12,20H,1,11H2,2-3H3.

What are the key properties of methyl 2-[7-fluoro-3,9-dioxo-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

methyl 2-[7-fluoro-3,9-dioxo-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 506.51 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[7-fluoro-3,9-dioxo-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4708284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).