ethyl (2Z,5R)-2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H27IN2O5S — CID 40737459

About ethyl (2Z,5R)-2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 40737459) has the molecular formula C31H27IN2O5S and a molecular weight of 666.54 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 40737459
• Molecular Formula: C31H27IN2O5S
• Molecular Weight: 666.54 g/mol
• Exact Mass: 666.07
• IUPAC Name: ethyl (2Z,5R)-2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(COc4ccc(I)cc4)c3)c(=O)n2[C@@H]1c1ccccc1
• InChI: InChI=1S/C31H27IN2O5S/c1-4-38-30(36)27-19(2)33-31-34(28(27)21-8-6-5-7-9-21)29(35)26(40-31)17-20-10-15-25(37-3)22(16-20)18-39-24-13-11-23(32)12-14-24/h5-17,28H,4,18H2,1-3H3/b26-17-/t28-/m1/s1
• InChIKey: SBQNTUDLZPNWNN-YNMQQHPQSA-N
• XLogP: 4.99
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.54
LogP ≤ 5	4.99
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,5R)-2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 40737459) is ethyl (2Z,5R)-2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(COc4ccc(I)cc4)c3)c(=O)n2[C@@H]1c1ccccc1.

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

The InChIKey is SBQNTUDLZPNWNN-YNMQQHPQSA-N. The full InChI is InChI=1S/C31H27IN2O5S/c1-4-38-30(36)27-19(2)33-31-34(28(27)21-8-6-5-7-9-21)29(35)26(40-31)17-20-10-15-25(37-3)22(16-20)18-39-24-13-11-23(32)12-14-24/h5-17,28H,4,18H2,1-3H3/b26-17-/t28-/m1/s1.

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

ethyl (2Z,5R)-2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 666.54 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 40737459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).