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

C29H24BrN3O8S — CID 6026717

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

ethyl (2Z)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6026717) has the molecular formula C29H24BrN3O8S and a molecular weight of 654.50 g/mol. Its IUPAC name is ethyl (2Z)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6026717
• Molecular Formula: C29H24BrN3O8S
• Molecular Weight: 654.50 g/mol
• Exact Mass: 653.05
• IUPAC Name: ethyl (2Z)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-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(-c4ccc([N+](=O)[O-])cc4Br)o3)c(=O)n2C1c1cc(OC)ccc1OC
• InChI: InChI=1S/C29H24BrN3O8S/c1-5-40-28(35)25-15(2)31-29-32(26(25)20-13-17(38-3)7-10-22(20)39-4)27(34)24(42-29)14-18-8-11-23(41-18)19-9-6-16(33(36)37)12-21(19)30/h6-14,26H,5H2,1-4H3/b24-14-
• InChIKey: IAYDVLKKOVLXMQ-OYKKKHCWSA-N
• XLogP: 4.75
• TPSA: 135.40 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.50
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of ethyl (2Z)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6026717) is ethyl (2Z)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-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(-c4ccc([N+](=O)[O-])cc4Br)o3)c(=O)n2C1c1cc(OC)ccc1OC.

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

The InChIKey is IAYDVLKKOVLXMQ-OYKKKHCWSA-N. The full InChI is InChI=1S/C29H24BrN3O8S/c1-5-40-28(35)25-15(2)31-29-32(26(25)20-13-17(38-3)7-10-22(20)39-4)27(34)24(42-29)14-18-8-11-23(41-18)19-9-6-16(33(36)37)12-21(19)30/h6-14,26H,5H2,1-4H3/b24-14-.

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

ethyl (2Z)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 654.50 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6026717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).