(1R)-2-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H20N2O5S — CID 2035954

About (1R)-2-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1R)-2-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2035954) has the molecular formula C27H20N2O5S and a molecular weight of 484.53 g/mol. Its IUPAC name is (1R)-2-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: (1R)-2-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 2035954
• Molecular Formula: C27H20N2O5S
• Molecular Weight: 484.53 g/mol
• Exact Mass: 484.11
• IUPAC Name: (1R)-2-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccc(O)c(OC)c3)sc2c1
• InChI: InChI=1S/C27H20N2O5S/c1-3-14-8-10-17-21(12-14)35-27(28-17)29-23(15-9-11-18(30)20(13-15)33-2)22-24(31)16-6-4-5-7-19(16)34-25(22)26(29)32/h4-13,23,30H,3H2,1-2H3/t23-/m1/s1
• InChIKey: YWXQLLNZXKCXEC-HSZRJFAPSA-N
• XLogP: 5.43
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.53
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of (1R)-2-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2035954) is (1R)-2-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for (1R)-2-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for (1R)-2-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@H]3c3ccc(O)c(OC)c3)sc2c1.

What is the InChIKey of (1R)-2-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is YWXQLLNZXKCXEC-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H20N2O5S/c1-3-14-8-10-17-21(12-14)35-27(28-17)29-23(15-9-11-18(30)20(13-15)33-2)22-24(31)16-6-4-5-7-19(16)34-25(22)26(29)32/h4-13,23,30H,3H2,1-2H3/t23-/m1/s1.

What are the key properties of (1R)-2-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

(1R)-2-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 484.53 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2035954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).