(1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H24N2O5S — CID 2143295

About (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2143295) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 2143295
• Molecular Formula: C26H24N2O5S
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.14
• IUPAC Name: (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc1OCC
• InChI: InChI=1S/C26H24N2O5S/c1-3-5-13-32-19-11-10-16(15-20(19)31-4-2)22-21-23(29)17-8-6-7-9-18(17)33-24(21)25(30)28(22)26-27-12-14-34-26/h6-12,14-15,22H,3-5,13H2,1-2H3/t22-/m0/s1
• InChIKey: PZGPMUPCTUIEPL-QFIPXVFZSA-N
• XLogP: 5.58
• TPSA: 81.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2143295) is (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc1OCC.

What is the InChIKey of (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is PZGPMUPCTUIEPL-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-3-5-13-32-19-11-10-16(15-20(19)31-4-2)22-21-23(29)17-8-6-7-9-18(17)33-24(21)25(30)28(22)26-27-12-14-34-26/h6-12,14-15,22H,3-5,13H2,1-2H3/t22-/m0/s1.

What are the key properties of (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

(1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 476.55 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2143295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).