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

C29H25N3O8S — CID 2285881

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

ethyl (2E,5R)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2285881) has the molecular formula C29H25N3O8S and a molecular weight of 575.60 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2285881
• Molecular Formula: C29H25N3O8S
• Molecular Weight: 575.60 g/mol
• Exact Mass: 575.14
• IUPAC Name: ethyl (2E,5R)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-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([N+](=O)[O-])cc4OC)o3)c(=O)n2[C@@H]1c1ccccc1OC
• InChI: InChI=1S/C29H25N3O8S/c1-5-39-28(34)25-16(2)30-29-31(26(25)20-8-6-7-9-21(20)37-3)27(33)24(41-29)15-18-11-13-22(40-18)19-12-10-17(32(35)36)14-23(19)38-4/h6-15,26H,5H2,1-4H3/b24-15+/t26-/m1/s1
• InChIKey: MSAUMRQDGNWZFA-KMBIYUNPSA-N
• XLogP: 3.98
• TPSA: 135.40 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	3.98
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)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2285881) is ethyl (2E,5R)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-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([N+](=O)[O-])cc4OC)o3)c(=O)n2[C@@H]1c1ccccc1OC.

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

The InChIKey is MSAUMRQDGNWZFA-KMBIYUNPSA-N. The full InChI is InChI=1S/C29H25N3O8S/c1-5-39-28(34)25-16(2)30-29-31(26(25)20-8-6-7-9-21(20)37-3)27(33)24(41-29)15-18-11-13-22(40-18)19-12-10-17(32(35)36)14-23(19)38-4/h6-15,26H,5H2,1-4H3/b24-15+/t26-/m1/s1.

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

ethyl (2E,5R)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 575.60 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2285881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).