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

C30H27N3O9S — CID 21229072

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

ethyl (2Z)-5-(2,4-dimethoxyphenyl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21229072) has the molecular formula C30H27N3O9S and a molecular weight of 605.63 g/mol. Its IUPAC name is ethyl (2Z)-5-(2,4-dimethoxyphenyl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-5-(2,4-dimethoxyphenyl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21229072
• Molecular Formula: C30H27N3O9S
• Molecular Weight: 605.63 g/mol
• Exact Mass: 605.15
• IUPAC Name: ethyl (2Z)-5-(2,4-dimethoxyphenyl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-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)n2C1c1ccc(OC)cc1OC
• InChI: InChI=1S/C30H27N3O9S/c1-6-41-29(35)26-16(2)31-30-32(27(26)21-11-8-18(38-3)14-24(21)40-5)28(34)25(43-30)15-19-9-12-22(42-19)20-10-7-17(33(36)37)13-23(20)39-4/h7-15,27H,6H2,1-5H3/b25-15-
• InChIKey: NHJLKNIFYYUPCU-MYYYXRDXSA-N
• XLogP: 3.99
• TPSA: 144.63 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.63
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of ethyl (2Z)-5-(2,4-dimethoxyphenyl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21229072) is ethyl (2Z)-5-(2,4-dimethoxyphenyl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-5-(2,4-dimethoxyphenyl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-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)n2C1c1ccc(OC)cc1OC.

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

The InChIKey is NHJLKNIFYYUPCU-MYYYXRDXSA-N. The full InChI is InChI=1S/C30H27N3O9S/c1-6-41-29(35)26-16(2)31-30-32(27(26)21-11-8-18(38-3)14-24(21)40-5)28(34)25(43-30)15-19-9-12-22(42-19)20-10-7-17(33(36)37)13-23(20)39-4/h7-15,27H,6H2,1-5H3/b25-15-.

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

ethyl (2Z)-5-(2,4-dimethoxyphenyl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 605.63 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-(2,4-dimethoxyphenyl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21229072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).