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

C28H21Cl2N3O6S — CID 124549259

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

ethyl (2E,5R)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124549259) has the molecular formula C28H21Cl2N3O6S and a molecular weight of 598.46 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124549259
• Molecular Formula: C28H21Cl2N3O6S
• Molecular Weight: 598.46 g/mol
• Exact Mass: 597.05
• IUPAC Name: ethyl (2E,5R)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C28H21Cl2N3O6S/c1-4-38-27(35)24-15(3)31-28-32(25(24)16-6-5-14(2)21(11-16)33(36)37)26(34)23(40-28)13-18-8-10-22(39-18)19-9-7-17(29)12-20(19)30/h5-13,25H,4H2,1-3H3/b23-13+/t25-/m1/s1
• InChIKey: VIFVYNGYZWWACJ-YXDQGSNCSA-N
• XLogP: 5.58
• TPSA: 116.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.46
LogP ≤ 5	5.58
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 (2E,5R)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124549259) is ethyl (2E,5R)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1.

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

The InChIKey is VIFVYNGYZWWACJ-YXDQGSNCSA-N. The full InChI is InChI=1S/C28H21Cl2N3O6S/c1-4-38-27(35)24-15(3)31-28-32(25(24)16-6-5-14(2)21(11-16)33(36)37)26(34)23(40-28)13-18-8-10-22(39-18)19-9-7-17(29)12-20(19)30/h5-13,25H,4H2,1-3H3/b23-13+/t25-/m1/s1.

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

ethyl (2E,5R)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 598.46 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124549259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).