2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C25H19N3O6S — CID 4707908

About 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4707908) has the molecular formula C25H19N3O6S and a molecular weight of 489.51 g/mol. Its IUPAC name is 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 4707908
• Molecular Formula: C25H19N3O6S
• Molecular Weight: 489.51 g/mol
• Exact Mass: 489.10
• IUPAC Name: 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)nc1C
• InChI: InChI=1S/C25H19N3O6S/c1-11-8-17-18(9-12(11)2)34-22-19(21(17)30)20(15-6-5-7-16(10-15)28(32)33)27(24(22)31)25-26-13(3)23(35-25)14(4)29/h5-10,20H,1-4H3
• InChIKey: UPAGFJHRMPVSEJ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 123.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.51
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4707908) is 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)nc1C.

What is the InChIKey of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is UPAGFJHRMPVSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O6S/c1-11-8-17-18(9-12(11)2)34-22-19(21(17)30)20(15-6-5-7-16(10-15)28(32)33)27(24(22)31)25-26-13(3)23(35-25)14(4)29/h5-10,20H,1-4H3.

What are the key properties of 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 489.51 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4707908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).