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

C36H29FN2O5S — CID 124529527

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

ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124529527) has the molecular formula C36H29FN2O5S and a molecular weight of 620.70 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124529527
• Molecular Formula: C36H29FN2O5S
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.18
• IUPAC Name: ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCc4ccccc4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C36H29FN2O5S/c1-3-43-35(41)31-32(25-12-8-5-9-13-25)38-36-39(33(31)26-15-17-27(37)18-16-26)34(40)30(45-36)21-24-14-19-28(29(20-24)42-2)44-22-23-10-6-4-7-11-23/h4-21,33H,3,22H2,1-2H3/b30-21-/t33-/m1/s1
• InChIKey: IQLCTPLMWQMUJH-DAIZXWHWSA-N
• XLogP: 5.66
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124529527) is ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCc4ccccc4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1.

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

The InChIKey is IQLCTPLMWQMUJH-DAIZXWHWSA-N. The full InChI is InChI=1S/C36H29FN2O5S/c1-3-43-35(41)31-32(25-12-8-5-9-13-25)38-36-39(33(31)26-15-17-27(37)18-16-26)34(40)30(45-36)21-24-14-19-28(29(20-24)42-2)44-22-23-10-6-4-7-11-23/h4-21,33H,3,22H2,1-2H3/b30-21-/t33-/m1/s1.

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

ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 620.70 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124529527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).