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

C32H26BrIN2O5S — CID 126338616

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

ethyl (2Z,5S)-2-[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126338616) has the molecular formula C32H26BrIN2O5S and a molecular weight of 757.44 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126338616
• Molecular Formula: C32H26BrIN2O5S
• Molecular Weight: 757.44 g/mol
• Exact Mass: 755.98
• IUPAC Name: ethyl (2Z,5S)-2-[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1c(I)cc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)cc1)C(C(=O)OCC)=C(c1ccccc1)N=2
• InChI: InChI=1S/C32H26BrIN2O5S/c1-4-15-41-29-21(16-22(33)18-24(29)34)17-25-30(37)36-28(20-11-13-23(39-3)14-12-20)26(31(38)40-5-2)27(35-32(36)42-25)19-9-7-6-8-10-19/h4,6-14,16-18,28H,1,5,15H2,2-3H3/b25-17-/t28-/m0/s1
• InChIKey: FQHHQSHGCBQLER-FBRKSOCZSA-N
• XLogP: 5.88
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.44
LogP ≤ 5	5.88
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-[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126338616) is ethyl (2Z,5S)-2-[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-2-[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1c(I)cc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)cc1)C(C(=O)OCC)=C(c1ccccc1)N=2.

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

The InChIKey is FQHHQSHGCBQLER-FBRKSOCZSA-N. The full InChI is InChI=1S/C32H26BrIN2O5S/c1-4-15-41-29-21(16-22(33)18-24(29)34)17-25-30(37)36-28(20-11-13-23(39-3)14-12-20)26(31(38)40-5-2)27(35-32(36)42-25)19-9-7-6-8-10-19/h4,6-14,16-18,28H,1,5,15H2,2-3H3/b25-17-/t28-/m0/s1.

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

ethyl (2Z,5S)-2-[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 757.44 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(5-bromo-3-iodo-2-prop-2-enoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126338616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).