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

C31H22FI2N3O4S — CID 129441970

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

ethyl (5S)-2-[[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129441970) has the molecular formula C31H22FI2N3O4S and a molecular weight of 805.41 g/mol. Its IUPAC name is ethyl (5S)-2-[[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-2-[[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129441970
• Molecular Formula: C31H22FI2N3O4S
• Molecular Weight: 805.41 g/mol
• Exact Mass: 804.94
• IUPAC Name: ethyl (5S)-2-[[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(I)cc(I)c3OCc3ccccc3C#N)c(=O)n2[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C31H22FI2N3O4S/c1-3-40-30(39)26-17(2)36-31-37(27(26)18-8-10-22(32)11-9-18)29(38)25(42-31)13-21-12-23(33)14-24(34)28(21)41-16-20-7-5-4-6-19(20)15-35/h4-14,27H,3,16H2,1-2H3/t27-/m0/s1
• InChIKey: CWTVXTCNKMQQQO-MHZLTWQESA-N
• XLogP: 5.60
• TPSA: 93.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.41
LogP ≤ 5	5.60
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 (5S)-2-[[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-2-[[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129441970) is ethyl (5S)-2-[[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-2-[[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(I)cc(I)c3OCc3ccccc3C#N)c(=O)n2[C@H]1c1ccc(F)cc1.

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

The InChIKey is CWTVXTCNKMQQQO-MHZLTWQESA-N. The full InChI is InChI=1S/C31H22FI2N3O4S/c1-3-40-30(39)26-17(2)36-31-37(27(26)18-8-10-22(32)11-9-18)29(38)25(42-31)13-21-12-23(33)14-24(34)28(21)41-16-20-7-5-4-6-19(20)15-35/h4-14,27H,3,16H2,1-2H3/t27-/m0/s1.

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

ethyl (5S)-2-[[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 805.41 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-2-[[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129441970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).