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

C28H22N2O6S — CID 41075134

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

(1S)-1-(2,3-dimethoxyphenyl)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 41075134) has the molecular formula C28H22N2O6S and a molecular weight of 514.56 g/mol. Its IUPAC name is (1S)-1-(2,3-dimethoxyphenyl)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: (1S)-1-(2,3-dimethoxyphenyl)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 41075134
• Molecular Formula: C28H22N2O6S
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.12
• IUPAC Name: (1S)-1-(2,3-dimethoxyphenyl)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3cccc(OC)c3OC)sc2c1
• InChI: InChI=1S/C28H22N2O6S/c1-4-35-15-12-13-18-21(14-15)37-28(29-18)30-23(17-9-7-11-20(33-2)25(17)34-3)22-24(31)16-8-5-6-10-19(16)36-26(22)27(30)32/h5-14,23H,4H2,1-3H3/t23-/m0/s1
• InChIKey: GOQDUNOSZFAUCR-QHCPKHFHSA-N
• XLogP: 5.57
• TPSA: 91.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (1S)-1-(2,3-dimethoxyphenyl)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 41075134) is (1S)-1-(2,3-dimethoxyphenyl)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for (1S)-1-(2,3-dimethoxyphenyl)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3cccc(OC)c3OC)sc2c1.

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

The InChIKey is GOQDUNOSZFAUCR-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H22N2O6S/c1-4-35-15-12-13-18-21(14-15)37-28(29-18)30-23(17-9-7-11-20(33-2)25(17)34-3)22-24(31)16-8-5-6-10-19(16)36-26(22)27(30)32/h5-14,23H,4H2,1-3H3/t23-/m0/s1.

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

(1S)-1-(2,3-dimethoxyphenyl)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 514.56 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(2,3-dimethoxyphenyl)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 41075134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).