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

C33H25IN2O5S — CID 126001061

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

ethyl (2Z,5S)-2-[[5-(4-iodophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126001061) has the molecular formula C33H25IN2O5S and a molecular weight of 688.54 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[5-(4-iodophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[[5-(4-iodophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126001061
• Molecular Formula: C33H25IN2O5S
• Molecular Weight: 688.54 g/mol
• Exact Mass: 688.05
• IUPAC Name: ethyl (2Z,5S)-2-[[5-(4-iodophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-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(-c4ccc(I)cc4)o3)c(=O)n2[C@H]1c1cccc(OC)c1
• InChI: InChI=1S/C33H25IN2O5S/c1-3-40-32(38)28-29(21-8-5-4-6-9-21)35-33-36(30(28)22-10-7-11-24(18-22)39-2)31(37)27(42-33)19-25-16-17-26(41-25)20-12-14-23(34)15-13-20/h4-19,30H,3H2,1-2H3/b27-19-/t30-/m0/s1
• InChIKey: GACCLBXZALTQCQ-CLNXTWJPSA-N
• XLogP: 5.81
• TPSA: 83.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.54
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[[5-(4-iodophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[[5-(4-iodophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126001061) is ethyl (2Z,5S)-2-[[5-(4-iodophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[[5-(4-iodophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-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(-c4ccc(I)cc4)o3)c(=O)n2[C@H]1c1cccc(OC)c1.

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

The InChIKey is GACCLBXZALTQCQ-CLNXTWJPSA-N. The full InChI is InChI=1S/C33H25IN2O5S/c1-3-40-32(38)28-29(21-8-5-4-6-9-21)35-33-36(30(28)22-10-7-11-24(18-22)39-2)31(37)27(42-33)19-25-16-17-26(41-25)20-12-14-23(34)15-13-20/h4-19,30H,3H2,1-2H3/b27-19-/t30-/m0/s1.

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

ethyl (2Z,5S)-2-[[5-(4-iodophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 688.54 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[5-(4-iodophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126001061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).