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

C33H27N3O8S — CID 98122625

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

ethyl (2Z,5R)-5-(2,7-dimethoxynaphthalen-1-yl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98122625) has the molecular formula C33H27N3O8S and a molecular weight of 625.66 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(2,7-dimethoxynaphthalen-1-yl)-7-methyl-2-[[5-(3-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-(2,7-dimethoxynaphthalen-1-yl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98122625
• Molecular Formula: C33H27N3O8S
• Molecular Weight: 625.66 g/mol
• Exact Mass: 625.15
• IUPAC Name: ethyl (2Z,5R)-5-(2,7-dimethoxynaphthalen-1-yl)-7-methyl-2-[[5-(3-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(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1c(OC)ccc2ccc(OC)cc12
• InChI: InChI=1S/C33H27N3O8S/c1-5-43-32(38)28-18(2)34-33-35(30(28)29-24-16-22(41-3)11-9-19(24)10-13-26(29)42-4)31(37)27(45-33)17-23-12-14-25(44-23)20-7-6-8-21(15-20)36(39)40/h6-17,30H,5H2,1-4H3/b27-17-/t30-/m0/s1
• InChIKey: RMKMWHFVWWJVME-OGEXXFCLSA-N
• XLogP: 5.14
• TPSA: 135.40 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	625.66
LogP ≤ 5	5.14
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,5R)-5-(2,7-dimethoxynaphthalen-1-yl)-7-methyl-2-[[5-(3-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-(2,7-dimethoxynaphthalen-1-yl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98122625) is ethyl (2Z,5R)-5-(2,7-dimethoxynaphthalen-1-yl)-7-methyl-2-[[5-(3-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-(2,7-dimethoxynaphthalen-1-yl)-7-methyl-2-[[5-(3-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-(2,7-dimethoxynaphthalen-1-yl)-7-methyl-2-[[5-(3-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(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1c(OC)ccc2ccc(OC)cc12.

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

The InChIKey is RMKMWHFVWWJVME-OGEXXFCLSA-N. The full InChI is InChI=1S/C33H27N3O8S/c1-5-43-32(38)28-18(2)34-33-35(30(28)29-24-16-22(41-3)11-9-19(24)10-13-26(29)42-4)31(37)27(45-33)17-23-12-14-25(44-23)20-7-6-8-21(15-20)36(39)40/h6-17,30H,5H2,1-4H3/b27-17-/t30-/m0/s1.

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

ethyl (2Z,5R)-5-(2,7-dimethoxynaphthalen-1-yl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 625.66 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(2,7-dimethoxynaphthalen-1-yl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98122625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).