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

C33H25N3O7S — CID 124557037

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

ethyl (2Z,5R)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124557037) has the molecular formula C33H25N3O7S and a molecular weight of 607.64 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124557037
• Molecular Formula: C33H25N3O7S
• Molecular Weight: 607.64 g/mol
• Exact Mass: 607.14
• IUPAC Name: ethyl (2Z,5R)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@@H]1c1ccccc1
• InChI: InChI=1S/C33H25N3O7S/c1-3-42-32(38)28-29(20-10-6-4-7-11-20)34-33-35(30(28)21-12-8-5-9-13-21)31(37)27(44-33)19-23-15-17-26(43-23)24-18-22(36(39)40)14-16-25(24)41-2/h4-19,30H,3H2,1-2H3/b27-19-/t30-/m1/s1
• InChIKey: VRGNBZIADBHBGK-ZHGFHMGHSA-N
• XLogP: 5.11
• TPSA: 126.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.64
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of ethyl (2Z,5R)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124557037) is ethyl (2Z,5R)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c(=O)n2[C@@H]1c1ccccc1.

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

The InChIKey is VRGNBZIADBHBGK-ZHGFHMGHSA-N. The full InChI is InChI=1S/C33H25N3O7S/c1-3-42-32(38)28-29(20-10-6-4-7-11-20)34-33-35(30(28)21-12-8-5-9-13-21)31(37)27(44-33)19-23-15-17-26(43-23)24-18-22(36(39)40)14-16-25(24)41-2/h4-19,30H,3H2,1-2H3/b27-19-/t30-/m1/s1.

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

ethyl (2Z,5R)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 607.64 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124557037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).