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

C26H21N3O7S — CID 4707909

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

ethyl 2-[6,7-dimethyl-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4707909) has the molecular formula C26H21N3O7S and a molecular weight of 519.54 g/mol. Its IUPAC name is ethyl 2-[6,7-dimethyl-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[6,7-dimethyl-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4707909
• Molecular Formula: C26H21N3O7S
• Molecular Weight: 519.54 g/mol
• Exact Mass: 519.11
• IUPAC Name: ethyl 2-[6,7-dimethyl-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)nc1C
• InChI: InChI=1S/C26H21N3O7S/c1-5-35-25(32)23-14(4)27-26(37-23)28-20(15-7-6-8-16(11-15)29(33)34)19-21(30)17-9-12(2)13(3)10-18(17)36-22(19)24(28)31/h6-11,20H,5H2,1-4H3
• InChIKey: KBHIOYXDZJREKW-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 132.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.54
LogP ≤ 5	5.01
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 ethyl 2-[6,7-dimethyl-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[6,7-dimethyl-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4707909) is ethyl 2-[6,7-dimethyl-1-(3-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 ethyl 2-[6,7-dimethyl-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[6,7-dimethyl-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3C2c2cccc([N+](=O)[O-])c2)nc1C.

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

The InChIKey is KBHIOYXDZJREKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O7S/c1-5-35-25(32)23-14(4)27-26(37-23)28-20(15-7-6-8-16(11-15)29(33)34)19-21(30)17-9-12(2)13(3)10-18(17)36-22(19)24(28)31/h6-11,20H,5H2,1-4H3.

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

ethyl 2-[6,7-dimethyl-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 519.54 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6,7-dimethyl-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4707909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).