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

C25H16FN3O7S — CID 4708201

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

prop-2-enyl 2-[7-fluoro-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4708201) has the molecular formula C25H16FN3O7S and a molecular weight of 521.48 g/mol. Its IUPAC name is prop-2-enyl 2-[7-fluoro-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[7-fluoro-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4708201
• Molecular Formula: C25H16FN3O7S
• Molecular Weight: 521.48 g/mol
• Exact Mass: 521.07
• IUPAC Name: prop-2-enyl 2-[7-fluoro-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)nc1C
• InChI: InChI=1S/C25H16FN3O7S/c1-3-9-35-24(32)22-12(2)27-25(37-22)28-19(13-5-4-6-15(10-13)29(33)34)18-20(30)16-11-14(26)7-8-17(16)36-21(18)23(28)31/h3-8,10-11,19H,1,9H2,2H3
• InChIKey: JOMCMYGZLYWWPO-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 132.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.48
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl 2-[7-fluoro-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4708201) is prop-2-enyl 2-[7-fluoro-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for prop-2-enyl 2-[7-fluoro-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)nc1C.

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

The InChIKey is JOMCMYGZLYWWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FN3O7S/c1-3-9-35-24(32)22-12(2)27-25(37-22)28-19(13-5-4-6-15(10-13)29(33)34)18-20(30)16-11-14(26)7-8-17(16)36-21(18)23(28)31/h3-8,10-11,19H,1,9H2,2H3.

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

prop-2-enyl 2-[7-fluoro-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 521.48 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[7-fluoro-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4708201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).