(1R)-2-(1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C24H13N3O5S — CID 42065977

About (1R)-2-(1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1R)-2-(1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 42065977) has the molecular formula C24H13N3O5S and a molecular weight of 455.45 g/mol. Its IUPAC name is (1R)-2-(1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: (1R)-2-(1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 42065977
• Molecular Formula: C24H13N3O5S
• Molecular Weight: 455.45 g/mol
• Exact Mass: 455.06
• IUPAC Name: (1R)-2-(1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1c1nc2ccccc2s1
• InChI: InChI=1S/C24H13N3O5S/c28-21-15-8-1-3-10-17(15)32-22-19(21)20(13-6-5-7-14(12-13)27(30)31)26(23(22)29)24-25-16-9-2-4-11-18(16)33-24/h1-12,20H/t20-/m1/s1
• InChIKey: FYNSJPUCSWZTHT-HXUWFJFHSA-N
• XLogP: 5.06
• TPSA: 106.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.45
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1R)-2-(1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 42065977) is (1R)-2-(1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

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

The canonical SMILES for (1R)-2-(1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is O=C1c2oc3ccccc3c(=O)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1c1nc2ccccc2s1.

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

The InChIKey is FYNSJPUCSWZTHT-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H13N3O5S/c28-21-15-8-1-3-10-17(15)32-22-19(21)20(13-6-5-7-14(12-13)27(30)31)26(23(22)29)24-25-16-9-2-4-11-18(16)33-24/h1-12,20H/t20-/m1/s1.

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

(1R)-2-(1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 455.45 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-(1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 42065977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).