ethyl (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H21Cl2N3O7S — CID 21206829

About ethyl (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21206829) has the molecular formula C28H21Cl2N3O7S and a molecular weight of 614.46 g/mol. Its IUPAC name is ethyl (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21206829
• Molecular Formula: C28H21Cl2N3O7S
• Molecular Weight: 614.46 g/mol
• Exact Mass: 613.05
• IUPAC Name: ethyl (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc(Cl)c([N+](=O)[O-])cc4Cl)o3)c(=O)n2C1c1ccccc1OC
• InChI: InChI=1S/C28H21Cl2N3O7S/c1-4-39-27(35)24-14(2)31-28-32(25(24)16-7-5-6-8-21(16)38-3)26(34)23(41-28)11-15-9-10-22(40-15)17-12-19(30)20(33(36)37)13-18(17)29/h5-13,25H,4H2,1-3H3/b23-11+
• InChIKey: CDZLYVUXWABAMC-FOKLQQMPSA-N
• XLogP: 5.28
• TPSA: 126.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.46
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21206829) is ethyl (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cc(Cl)c([N+](=O)[O-])cc4Cl)o3)c(=O)n2C1c1ccccc1OC.

What is the InChIKey of ethyl (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is CDZLYVUXWABAMC-FOKLQQMPSA-N. The full InChI is InChI=1S/C28H21Cl2N3O7S/c1-4-39-27(35)24-14(2)31-28-32(25(24)16-7-5-6-8-21(16)38-3)26(34)23(41-28)11-15-9-10-22(40-15)17-12-19(30)20(33(36)37)13-18(17)29/h5-13,25H,4H2,1-3H3/b23-11+.

What are the key properties of ethyl (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 614.46 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[[5-(2,5-dichloro-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21206829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).