methyl 2-[6,7-dimethyl-1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

C25H19N3O7S — CID 4707919

About methyl 2-[6,7-dimethyl-1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[6,7-dimethyl-1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4707919) has the molecular formula C25H19N3O7S and a molecular weight of 505.51 g/mol. Its IUPAC name is methyl 2-[6,7-dimethyl-1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[6,7-dimethyl-1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4707919
• Molecular Formula: C25H19N3O7S
• Molecular Weight: 505.51 g/mol
• Exact Mass: 505.09
• IUPAC Name: methyl 2-[6,7-dimethyl-1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2ccc([N+](=O)[O-])cc2)nc1C
• InChI: InChI=1S/C25H19N3O7S/c1-11-9-16-17(10-12(11)2)35-21-18(20(16)29)19(14-5-7-15(8-6-14)28(32)33)27(23(21)30)25-26-13(3)22(36-25)24(31)34-4/h5-10,19H,1-4H3
• InChIKey: XXUPKDCGLILNPG-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 132.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.51
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 methyl 2-[6,7-dimethyl-1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[6,7-dimethyl-1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4707919) is methyl 2-[6,7-dimethyl-1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[6,7-dimethyl-1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[6,7-dimethyl-1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2ccc([N+](=O)[O-])cc2)nc1C.

What is the InChIKey of methyl 2-[6,7-dimethyl-1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is XXUPKDCGLILNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O7S/c1-11-9-16-17(10-12(11)2)35-21-18(20(16)29)19(14-5-7-15(8-6-14)28(32)33)27(23(21)30)25-26-13(3)22(36-25)24(31)34-4/h5-10,19H,1-4H3.

What are the key properties of methyl 2-[6,7-dimethyl-1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

methyl 2-[6,7-dimethyl-1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 505.51 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6,7-dimethyl-1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4707919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).