1-(3-ethoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H28N2O5S — CID 78256556

About 1-(3-ethoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-ethoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 78256556) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-ethoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 78256556
• Molecular Formula: C28H28N2O5S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.17
• IUPAC Name: 1-(3-ethoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCOc1cccc(C2C3=C(OC4CCC(C)CC4C3=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1
• InChI: InChI=1S/C28H28N2O5S/c1-4-34-18-7-5-6-16(13-18)24-23-25(31)19-12-15(2)8-11-21(19)35-26(23)27(32)30(24)28-29-20-10-9-17(33-3)14-22(20)36-28/h5-7,9-10,13-15,19,21,24H,4,8,11-12H2,1-3H3
• InChIKey: ZLVWNPSXDRGGNX-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 77.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(3-ethoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 78256556) is 1-(3-ethoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(3-ethoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(3-ethoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCOc1cccc(C2C3=C(OC4CCC(C)CC4C3=O)C(=O)N2c2nc3ccc(OC)cc3s2)c1.

What is the InChIKey of 1-(3-ethoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is ZLVWNPSXDRGGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5S/c1-4-34-18-7-5-6-16(13-18)24-23-25(31)19-12-15(2)8-11-21(19)35-26(23)27(32)30(24)28-29-20-10-9-17(33-3)14-22(20)36-28/h5-7,9-10,13-15,19,21,24H,4,8,11-12H2,1-3H3.

What are the key properties of 1-(3-ethoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(3-ethoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 504.61 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 78256556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).