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

C32H26BrFN2O5S — CID 124598270

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

ethyl (2Z,5S)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124598270) has the molecular formula C32H26BrFN2O5S and a molecular weight of 649.54 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124598270
• Molecular Formula: C32H26BrFN2O5S
• Molecular Weight: 649.54 g/mol
• Exact Mass: 648.07
• IUPAC Name: ethyl (2Z,5S)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC
• InChI: InChI=1S/C32H26BrFN2O5S/c1-4-15-41-29-23(33)16-19(17-24(29)39-3)18-25-30(37)36-28(21-11-13-22(34)14-12-21)26(31(38)40-5-2)27(35-32(36)42-25)20-9-7-6-8-10-20/h4,6-14,16-18,28H,1,5,15H2,2-3H3/b25-18-/t28-/m0/s1
• InChIKey: HRLNYEVWHWQWRM-QPWQWLJXSA-N
• XLogP: 5.41
• 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	649.54
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124598270) is ethyl (2Z,5S)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC.

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

The InChIKey is HRLNYEVWHWQWRM-QPWQWLJXSA-N. The full InChI is InChI=1S/C32H26BrFN2O5S/c1-4-15-41-29-23(33)16-19(17-24(29)39-3)18-25-30(37)36-28(21-11-13-22(34)14-12-21)26(31(38)40-5-2)27(35-32(36)42-25)20-9-7-6-8-10-20/h4,6-14,16-18,28H,1,5,15H2,2-3H3/b25-18-/t28-/m0/s1.

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

ethyl (2Z,5S)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 649.54 g/mol, XLogP of 5.41, 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-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124598270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).