ethyl (2E,5R)-2-[[3,5-dibromo-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H32Br2N2O10S — CID 126055695

About ethyl (2E,5R)-2-[[3,5-dibromo-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[[3,5-dibromo-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126055695) has the molecular formula C32H32Br2N2O10S and a molecular weight of 796.49 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[3,5-dibromo-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[[3,5-dibromo-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126055695
• Molecular Formula: C32H32Br2N2O10S
• Molecular Weight: 796.49 g/mol
• Exact Mass: 794.01
• IUPAC Name: ethyl (2E,5R)-2-[[3,5-dibromo-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)COc1c(Br)cc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2
• InChI: InChI=1S/C32H32Br2N2O10S/c1-6-42-23-12-18(9-10-22(23)45-15-25(37)41-5)28-27(31(40)44-8-3)17(4)35-32-36(28)30(39)24(47-32)13-19-11-20(33)14-21(34)29(19)46-16-26(38)43-7-2/h9-14,28H,6-8,15-16H2,1-5H3/b24-13+/t28-/m1/s1
• InChIKey: YSLMODQWIVOGAU-KKCNHZNWSA-N
• XLogP: 4.22
• TPSA: 140.95 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.49
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[[3,5-dibromo-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-2-[[3,5-dibromo-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126055695) is ethyl (2E,5R)-2-[[3,5-dibromo-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-2-[[3,5-dibromo-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-2-[[3,5-dibromo-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)COc1c(Br)cc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2.

What is the InChIKey of ethyl (2E,5R)-2-[[3,5-dibromo-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is YSLMODQWIVOGAU-KKCNHZNWSA-N. The full InChI is InChI=1S/C32H32Br2N2O10S/c1-6-42-23-12-18(9-10-22(23)45-15-25(37)41-5)28-27(31(40)44-8-3)17(4)35-32-36(28)30(39)24(47-32)13-19-11-20(33)14-21(34)29(19)46-16-26(38)43-7-2/h9-14,28H,6-8,15-16H2,1-5H3/b24-13+/t28-/m1/s1.

What are the key properties of ethyl (2E,5R)-2-[[3,5-dibromo-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-2-[[3,5-dibromo-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 796.49 g/mol, XLogP of 4.22, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[3,5-dibromo-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126055695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).