1-phenyl-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H20N2O3S — CID 4907570

About 1-phenyl-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-phenyl-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4907570) has the molecular formula C27H20N2O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is 1-phenyl-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-phenyl-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4907570
• Molecular Formula: C27H20N2O3S
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.12
• IUPAC Name: 1-phenyl-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CC(C)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4C3c3ccccc3)sc2c1
• InChI: InChI=1S/C27H20N2O3S/c1-15(2)17-12-13-19-21(14-17)33-27(28-19)29-23(16-8-4-3-5-9-16)22-24(30)18-10-6-7-11-20(18)32-25(22)26(29)31/h3-15,23H,1-2H3
• InChIKey: YXRZREQOGLQAMO-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 63.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.54
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-phenyl-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4907570) is 1-phenyl-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for 1-phenyl-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CC(C)c1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4C3c3ccccc3)sc2c1.

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

The InChIKey is YXRZREQOGLQAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O3S/c1-15(2)17-12-13-19-21(14-17)33-27(28-19)29-23(16-8-4-3-5-9-16)22-24(30)18-10-6-7-11-20(18)32-25(22)26(29)31/h3-15,23H,1-2H3.

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

1-phenyl-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 452.54 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4907570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).