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

C33H25N3O6S2 — CID 21207703

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

ethyl (2Z)-5-(4-methylsulfanylphenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21207703) has the molecular formula C33H25N3O6S2 and a molecular weight of 623.71 g/mol. Its IUPAC name is ethyl (2Z)-5-(4-methylsulfanylphenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-5-(4-methylsulfanylphenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21207703
• Molecular Formula: C33H25N3O6S2
• Molecular Weight: 623.71 g/mol
• Exact Mass: 623.12
• IUPAC Name: ethyl (2Z)-5-(4-methylsulfanylphenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2C1c1ccc(SC)cc1
• InChI: InChI=1S/C33H25N3O6S2/c1-3-41-32(38)28-29(20-8-5-4-6-9-20)34-33-35(30(28)21-12-15-25(43-2)16-13-21)31(37)27(44-33)19-24-14-17-26(42-24)22-10-7-11-23(18-22)36(39)40/h4-19,30H,3H2,1-2H3/b27-19-
• InChIKey: WBYIULSBECRKLM-DIBXZPPDSA-N
• XLogP: 5.83
• TPSA: 116.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.71
LogP ≤ 5	5.83
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)-5-(4-methylsulfanylphenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-5-(4-methylsulfanylphenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21207703) is ethyl (2Z)-5-(4-methylsulfanylphenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-5-(4-methylsulfanylphenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2C1c1ccc(SC)cc1.

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

The InChIKey is WBYIULSBECRKLM-DIBXZPPDSA-N. The full InChI is InChI=1S/C33H25N3O6S2/c1-3-41-32(38)28-29(20-8-5-4-6-9-20)34-33-35(30(28)21-12-15-25(43-2)16-13-21)31(37)27(44-33)19-24-14-17-26(42-24)22-10-7-11-23(18-22)36(39)40/h4-19,30H,3H2,1-2H3/b27-19-.

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

ethyl (2Z)-5-(4-methylsulfanylphenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 623.71 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-(4-methylsulfanylphenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21207703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).