(1S)-2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H19FN2O5S — CID 27308573

About (1S)-2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 27308573) has the molecular formula C26H19FN2O5S and a molecular weight of 490.51 g/mol. Its IUPAC name is (1S)-2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: (1S)-2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 27308573
• Molecular Formula: C26H19FN2O5S
• Molecular Weight: 490.51 g/mol
• Exact Mass: 490.10
• IUPAC Name: (1S)-2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: C=CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1
• InChI: InChI=1S/C26H19FN2O5S/c1-4-11-33-17-8-5-15(6-9-17)21-20-22(31)18-12-16(27)7-10-19(18)34-23(20)25(32)29(21)26-28-13(2)24(35-26)14(3)30/h4-10,12,21H,1,11H2,2-3H3/t21-/m0/s1
• InChIKey: LVHAHRVWQQLZFX-NRFANRHFSA-N
• XLogP: 5.21
• TPSA: 89.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.51
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S)-2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 27308573) is (1S)-2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for (1S)-2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1.

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

The InChIKey is LVHAHRVWQQLZFX-NRFANRHFSA-N. The full InChI is InChI=1S/C26H19FN2O5S/c1-4-11-33-17-8-5-15(6-9-17)21-20-22(31)18-12-16(27)7-10-19(18)34-23(20)25(32)29(21)26-28-13(2)24(35-26)14(3)30/h4-10,12,21H,1,11H2,2-3H3/t21-/m0/s1.

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

(1S)-2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 490.51 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-7-fluoro-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 27308573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).