ethyl (2Z,5S)-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H25IN2O5S — CID 98123715

About ethyl (2Z,5S)-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98123715) has the molecular formula C27H25IN2O5S and a molecular weight of 616.48 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98123715
• Molecular Formula: C27H25IN2O5S
• Molecular Weight: 616.48 g/mol
• Exact Mass: 616.05
• IUPAC Name: ethyl (2Z,5S)-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1OC
• InChI: InChI=1S/C27H25IN2O5S/c1-5-12-35-24-19(28)13-17(14-20(24)33-4)15-21-25(31)30-23(18-10-8-7-9-11-18)22(26(32)34-6-2)16(3)29-27(30)36-21/h5,7-11,13-15,23H,1,6,12H2,2-4H3/b21-15-/t23-/m0/s1
• InChIKey: CIUSXDVJWDTTOZ-RNHBDSLOSA-N
• XLogP: 3.98
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.48
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98123715) is ethyl (2Z,5S)-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)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,5S)-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1OC.

What is the InChIKey of ethyl (2Z,5S)-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is CIUSXDVJWDTTOZ-RNHBDSLOSA-N. The full InChI is InChI=1S/C27H25IN2O5S/c1-5-12-35-24-19(28)13-17(14-20(24)33-4)15-21-25(31)30-23(18-10-8-7-9-11-18)22(26(32)34-6-2)16(3)29-27(30)36-21/h5,7-11,13-15,23H,1,6,12H2,2-4H3/b21-15-/t23-/m0/s1.

What are the key properties of ethyl (2Z,5S)-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 616.48 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98123715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).