2-(6-ethoxy-1,3-benzothiazol-2-yl)-1'-[(4-fluorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

C36H26FN3O5S — CID 18869771

About 2-(6-ethoxy-1,3-benzothiazol-2-yl)-1'-[(4-fluorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione

2-(6-ethoxy-1,3-benzothiazol-2-yl)-1'-[(4-fluorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (PubChem CID 18869771) has the molecular formula C36H26FN3O5S and a molecular weight of 631.69 g/mol. Its IUPAC name is 2-(6-ethoxy-1,3-benzothiazol-2-yl)-1'-[(4-fluorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

Molecular Properties

• Compound Name: 2-(6-ethoxy-1,3-benzothiazol-2-yl)-1'-[(4-fluorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• PubChem CID: 18869771
• Molecular Formula: C36H26FN3O5S
• Molecular Weight: 631.69 g/mol
• Exact Mass: 631.16
• IUPAC Name: 2-(6-ethoxy-1,3-benzothiazol-2-yl)-1'-[(4-fluorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione
• SMILES: CCOc1ccc2nc(N3C(=O)c4oc5cc(C)c(C)cc5c(=O)c4C34C(=O)N(Cc3ccc(F)cc3)c3ccccc34)sc2c1
• InChI: InChI=1S/C36H26FN3O5S/c1-4-44-23-13-14-26-29(17-23)46-35(38-26)40-33(42)32-30(31(41)24-15-19(2)20(3)16-28(24)45-32)36(40)25-7-5-6-8-27(25)39(34(36)43)18-21-9-11-22(37)12-10-21/h5-17H,4,18H2,1-3H3
• InChIKey: HBMMXLJAMLZZMP-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 92.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.69
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(6-ethoxy-1,3-benzothiazol-2-yl)-1'-[(4-fluorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The IUPAC name of 2-(6-ethoxy-1,3-benzothiazol-2-yl)-1'-[(4-fluorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione (CID 18869771) is 2-(6-ethoxy-1,3-benzothiazol-2-yl)-1'-[(4-fluorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione.

What is the SMILES notation for 2-(6-ethoxy-1,3-benzothiazol-2-yl)-1'-[(4-fluorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The canonical SMILES for 2-(6-ethoxy-1,3-benzothiazol-2-yl)-1'-[(4-fluorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is CCOc1ccc2nc(N3C(=O)c4oc5cc(C)c(C)cc5c(=O)c4C34C(=O)N(Cc3ccc(F)cc3)c3ccccc34)sc2c1.

What is the InChIKey of 2-(6-ethoxy-1,3-benzothiazol-2-yl)-1'-[(4-fluorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

The InChIKey is HBMMXLJAMLZZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26FN3O5S/c1-4-44-23-13-14-26-29(17-23)46-35(38-26)40-33(42)32-30(31(41)24-15-19(2)20(3)16-28(24)45-32)36(40)25-7-5-6-8-27(25)39(34(36)43)18-21-9-11-22(37)12-10-21/h5-17H,4,18H2,1-3H3.

What are the key properties of 2-(6-ethoxy-1,3-benzothiazol-2-yl)-1'-[(4-fluorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione?

2-(6-ethoxy-1,3-benzothiazol-2-yl)-1'-[(4-fluorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione has a molecular weight of 631.69 g/mol, XLogP of 7.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-ethoxy-1,3-benzothiazol-2-yl)-1'-[(4-fluorophenyl)methyl]-6,7-dimethylspiro[chromeno[2,3-c]pyrrole-1,3'-indole]-2',3,9-trione is sourced from PubChem (CID 18869771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).