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

C29H24N2O5S — CID 4893483

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

1-(2,3-dimethoxyphenyl)-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4893483) has the molecular formula C29H24N2O5S and a molecular weight of 512.59 g/mol. Its IUPAC name is 1-(2,3-dimethoxyphenyl)-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(2,3-dimethoxyphenyl)-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4893483
• Molecular Formula: C29H24N2O5S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.14
• IUPAC Name: 1-(2,3-dimethoxyphenyl)-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: COc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C(C)C)cc3s2)c1OC
• InChI: InChI=1S/C29H24N2O5S/c1-15(2)16-12-13-19-22(14-16)37-29(30-19)31-24(18-9-7-11-21(34-3)26(18)35-4)23-25(32)17-8-5-6-10-20(17)36-27(23)28(31)33/h5-15,24H,1-4H3
• InChIKey: PLOODKSVUSEDRO-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 81.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(2,3-dimethoxyphenyl)-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4893483) is 1-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(2,3-dimethoxyphenyl)-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2nc3ccc(C(C)C)cc3s2)c1OC.

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

The InChIKey is PLOODKSVUSEDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O5S/c1-15(2)16-12-13-19-22(14-16)37-29(30-19)31-24(18-9-7-11-21(34-3)26(18)35-4)23-25(32)17-8-5-6-10-20(17)36-27(23)28(31)33/h5-15,24H,1-4H3.

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

1-(2,3-dimethoxyphenyl)-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 512.59 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dimethoxyphenyl)-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4893483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).