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

C30H25BrClN3O8S — CID 126083012

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

ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126083012) has the molecular formula C30H25BrClN3O8S and a molecular weight of 702.97 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126083012
• Molecular Formula: C30H25BrClN3O8S
• Molecular Weight: 702.97 g/mol
• Exact Mass: 701.02
• IUPAC Name: ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-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(Cl)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br
• InChI: InChI=1S/C30H25BrClN3O8S/c1-5-41-24-14-20(31)19(13-23(24)40-4)27-26(29(37)42-6-2)15(3)33-30-34(27)28(36)25(44-30)12-17-8-10-22(43-17)18-9-7-16(32)11-21(18)35(38)39/h7-14,27H,5-6H2,1-4H3/b25-12+/t27-/m0/s1
• InChIKey: BMMSGYADINRXBV-FSEOGBMLSA-N
• XLogP: 5.79
• TPSA: 135.40 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.97
LogP ≤ 5	5.79
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 (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126083012) is ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-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(Cl)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br.

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

The InChIKey is BMMSGYADINRXBV-FSEOGBMLSA-N. The full InChI is InChI=1S/C30H25BrClN3O8S/c1-5-41-24-14-20(31)19(13-23(24)40-4)27-26(29(37)42-6-2)15(3)33-30-34(27)28(36)25(44-30)12-17-8-10-22(43-17)18-9-7-16(32)11-21(18)35(38)39/h7-14,27H,5-6H2,1-4H3/b25-12+/t27-/m0/s1.

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

ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 702.97 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126083012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).