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

C31H26I2N2O4S — CID 124600367

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

ethyl (2Z,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124600367) has the molecular formula C31H26I2N2O4S and a molecular weight of 776.43 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124600367
• Molecular Formula: C31H26I2N2O4S
• Molecular Weight: 776.43 g/mol
• Exact Mass: 775.97
• IUPAC Name: ethyl (2Z,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4ccccc4)c(I)c3)c(=O)n2[C@@H]1c1ccc(C)cc1
• InChI: InChI=1S/C31H26I2N2O4S/c1-4-38-30(37)26-19(3)34-31-35(27(26)22-12-10-18(2)11-13-22)29(36)25(40-31)16-21-14-23(32)28(24(33)15-21)39-17-20-8-6-5-7-9-20/h5-16,27H,4,17H2,1-3H3/b25-16-/t27-/m1/s1
• InChIKey: AOZSSLVPCDQVNZ-ZGOFBEGVSA-N
• XLogP: 5.89
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.43
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124600367) is ethyl (2Z,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4ccccc4)c(I)c3)c(=O)n2[C@@H]1c1ccc(C)cc1.

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

The InChIKey is AOZSSLVPCDQVNZ-ZGOFBEGVSA-N. The full InChI is InChI=1S/C31H26I2N2O4S/c1-4-38-30(37)26-19(3)34-31-35(27(26)22-12-10-18(2)11-13-22)29(36)25(40-31)16-21-14-23(32)28(24(33)15-21)39-17-20-8-6-5-7-9-20/h5-16,27H,4,17H2,1-3H3/b25-16-/t27-/m1/s1.

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

ethyl (2Z,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 776.43 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124600367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).