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

C29H25N3O6S — CID 2258607

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

ethyl (2Z,5R)-7-methyl-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2258607) has the molecular formula C29H25N3O6S and a molecular weight of 543.60 g/mol. Its IUPAC name is ethyl (2Z,5R)-7-methyl-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-7-methyl-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2258607
• Molecular Formula: C29H25N3O6S
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.15
• IUPAC Name: ethyl (2Z,5R)-7-methyl-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(C)cc1
• InChI: InChI=1S/C29H25N3O6S/c1-5-37-28(34)25-18(4)30-29-31(26(25)19-9-6-16(2)7-10-19)27(33)24(39-29)15-20-11-13-23(38-20)21-12-8-17(3)14-22(21)32(35)36/h6-15,26H,5H2,1-4H3/b24-15-/t26-/m1/s1
• InChIKey: LEXLRDWBCJAQFH-LMSRTUJASA-N
• XLogP: 4.58
• TPSA: 116.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of ethyl (2Z,5R)-7-methyl-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2258607) is ethyl (2Z,5R)-7-methyl-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-7-methyl-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4[N+](=O)[O-])o3)c(=O)n2[C@@H]1c1ccc(C)cc1.

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

The InChIKey is LEXLRDWBCJAQFH-LMSRTUJASA-N. The full InChI is InChI=1S/C29H25N3O6S/c1-5-37-28(34)25-18(4)30-29-31(26(25)19-9-6-16(2)7-10-19)27(33)24(39-29)15-20-11-13-23(38-20)21-12-8-17(3)14-22(21)32(35)36/h6-15,26H,5H2,1-4H3/b24-15-/t26-/m1/s1.

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

ethyl (2Z,5R)-7-methyl-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 543.60 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-7-methyl-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2258607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).