2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H19FN2O4S — CID 4911457

About 2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4911457) has the molecular formula C27H19FN2O4S and a molecular weight of 486.52 g/mol. Its IUPAC name is 2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4911457
• Molecular Formula: C27H19FN2O4S
• Molecular Weight: 486.52 g/mol
• Exact Mass: 486.10
• IUPAC Name: 2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCOc1ccc2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4C3c3cccc(F)c3)sc2c1
• InChI: InChI=1S/C27H19FN2O4S/c1-3-33-17-8-9-19-21(13-17)35-27(29-19)30-23(15-5-4-6-16(28)12-15)22-24(31)18-11-14(2)7-10-20(18)34-25(22)26(30)32/h4-13,23H,3H2,1-2H3
• InChIKey: JMWQUAFPIILIFQ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 72.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.52
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4911457) is 2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1ccc2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4C3c3cccc(F)c3)sc2c1.

What is the InChIKey of 2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is JMWQUAFPIILIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN2O4S/c1-3-33-17-8-9-19-21(13-17)35-27(29-19)30-23(15-5-4-6-16(28)12-15)22-24(31)18-11-14(2)7-10-20(18)34-25(22)26(30)32/h4-13,23H,3H2,1-2H3.

What are the key properties of 2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?

2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 486.52 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4911457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).