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

C32H29N3O10S — CID 126054931

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

ethyl (2E,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126054931) has the molecular formula C32H29N3O10S and a molecular weight of 647.66 g/mol. Its IUPAC name is ethyl (2E,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126054931
• Molecular Formula: C32H29N3O10S
• Molecular Weight: 647.66 g/mol
• Exact Mass: 647.16
• IUPAC Name: ethyl (2E,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-2-[[5-(2-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(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1
• InChI: InChI=1S/C32H29N3O10S/c1-5-42-25-15-19(11-13-24(25)44-17-27(36)41-4)29-28(31(38)43-6-2)18(3)33-32-34(29)30(37)26(46-32)16-20-12-14-23(45-20)21-9-7-8-10-22(21)35(39)40/h7-16,29H,5-6,17H2,1-4H3/b26-16+/t29-/m1/s1
• InChIKey: XCWHESBAFXYILG-YIECNSLDSA-N
• XLogP: 3.92
• TPSA: 161.70 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.66
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126054931) is ethyl (2E,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-2-[[5-(2-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(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1.

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

The InChIKey is XCWHESBAFXYILG-YIECNSLDSA-N. The full InChI is InChI=1S/C32H29N3O10S/c1-5-42-25-15-19(11-13-24(25)44-17-27(36)41-4)29-28(31(38)43-6-2)18(3)33-32-34(29)30(37)26(46-32)16-20-12-14-23(45-20)21-9-7-8-10-22(21)35(39)40/h7-16,29H,5-6,17H2,1-4H3/b26-16+/t29-/m1/s1.

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

ethyl (2E,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 647.66 g/mol, XLogP of 3.92, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126054931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).