methyl (2E,5R)-2-[[2-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H23I2N3O4S — CID 126038911

About methyl (2E,5R)-2-[[2-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E,5R)-2-[[2-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126038911) has the molecular formula C31H23I2N3O4S and a molecular weight of 787.42 g/mol. Its IUPAC name is methyl (2E,5R)-2-[[2-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5R)-2-[[2-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126038911
• Molecular Formula: C31H23I2N3O4S
• Molecular Weight: 787.42 g/mol
• Exact Mass: 786.95
• IUPAC Name: methyl (2E,5R)-2-[[2-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(I)cc(I)c3OCc3ccc(C#N)cc3)c2=O)=N1
• InChI: InChI=1S/C31H23I2N3O4S/c1-3-24-26(30(38)39-2)27(20-7-5-4-6-8-20)36-29(37)25(41-31(36)35-24)14-21-13-22(32)15-23(33)28(21)40-17-19-11-9-18(16-34)10-12-19/h4-15,27H,3,17H2,1-2H3/b25-14+/t27-/m1/s1
• InChIKey: JCOMFUZKRZYYCQ-LXYLXTGBSA-N
• XLogP: 5.46
• TPSA: 93.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.42
LogP ≤ 5	5.46
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 methyl (2E,5R)-2-[[2-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2E,5R)-2-[[2-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126038911) is methyl (2E,5R)-2-[[2-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2E,5R)-2-[[2-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(I)cc(I)c3OCc3ccc(C#N)cc3)c2=O)=N1.

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

The InChIKey is JCOMFUZKRZYYCQ-LXYLXTGBSA-N. The full InChI is InChI=1S/C31H23I2N3O4S/c1-3-24-26(30(38)39-2)27(20-7-5-4-6-8-20)36-29(37)25(41-31(36)35-24)14-21-13-22(32)15-23(33)28(21)40-17-19-11-9-18(16-34)10-12-19/h4-15,27H,3,17H2,1-2H3/b25-14+/t27-/m1/s1.

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

methyl (2E,5R)-2-[[2-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 787.42 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5R)-2-[[2-[(4-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126038911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).