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

C32H25FN2O5S — CID 4127960

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

ethyl 5-(4-fluorophenyl)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4127960) has the molecular formula C32H25FN2O5S and a molecular weight of 568.63 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(4-fluorophenyl)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4127960
• Molecular Formula: C32H25FN2O5S
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.15
• IUPAC Name: ethyl 5-(4-fluorophenyl)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C#CCOc1ccc(C=c2sc3n(c2=O)C(c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC
• InChI: InChI=1S/C32H25FN2O5S/c1-4-17-40-24-16-11-20(18-25(24)38-3)19-26-30(36)35-29(22-12-14-23(33)15-13-22)27(31(37)39-5-2)28(34-32(35)41-26)21-9-7-6-8-10-21/h1,6-16,18-19,29H,5,17H2,2-3H3
• InChIKey: DCUPMSHCQCDNEW-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(4-fluorophenyl)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4127960) is ethyl 5-(4-fluorophenyl)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(4-fluorophenyl)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C#CCOc1ccc(C=c2sc3n(c2=O)C(c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC.

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

The InChIKey is DCUPMSHCQCDNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN2O5S/c1-4-17-40-24-16-11-20(18-25(24)38-3)19-26-30(36)35-29(22-12-14-23(33)15-13-22)27(31(37)39-5-2)28(34-32(35)41-26)21-9-7-6-8-10-21/h1,6-16,18-19,29H,5,17H2,2-3H3.

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

ethyl 5-(4-fluorophenyl)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 568.63 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-fluorophenyl)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4127960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).