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

C28H22BrN3O6S — CID 126002047

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

ethyl (2Z,5R)-5-(4-bromophenyl)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126002047) has the molecular formula C28H22BrN3O6S and a molecular weight of 608.47 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(4-bromophenyl)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(4-bromophenyl)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126002047
• Molecular Formula: C28H22BrN3O6S
• Molecular Weight: 608.47 g/mol
• Exact Mass: 607.04
• IUPAC Name: ethyl (2Z,5R)-5-(4-bromophenyl)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2[C@@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C28H22BrN3O6S/c1-4-37-27(34)24-16(3)30-28-31(25(24)17-6-8-18(29)9-7-17)26(33)23(39-28)14-20-11-12-22(38-20)21-13-19(32(35)36)10-5-15(21)2/h5-14,25H,4H2,1-3H3/b23-14-/t25-/m1/s1
• InChIKey: CORFMBLGGCQDHV-CBYYHRJHSA-N
• XLogP: 5.04
• TPSA: 116.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.47
LogP ≤ 5	5.04
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 (2Z,5R)-5-(4-bromophenyl)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(4-bromophenyl)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126002047) is ethyl (2Z,5R)-5-(4-bromophenyl)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-5-(4-bromophenyl)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2[C@@H]1c1ccc(Br)cc1.

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

The InChIKey is CORFMBLGGCQDHV-CBYYHRJHSA-N. The full InChI is InChI=1S/C28H22BrN3O6S/c1-4-37-27(34)24-16(3)30-28-31(25(24)17-6-8-18(29)9-7-17)26(33)23(39-28)14-20-11-12-22(38-20)21-13-19(32(35)36)10-5-15(21)2/h5-14,25H,4H2,1-3H3/b23-14-/t25-/m1/s1.

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

ethyl (2Z,5R)-5-(4-bromophenyl)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 608.47 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(4-bromophenyl)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126002047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).