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

C38H34N2O4S — CID 126008802

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

ethyl (2E,5R)-3-oxo-7-phenyl-2-[(3-phenylmethoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126008802) has the molecular formula C38H34N2O4S and a molecular weight of 614.77 g/mol. Its IUPAC name is ethyl (2E,5R)-3-oxo-7-phenyl-2-[(3-phenylmethoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-3-oxo-7-phenyl-2-[(3-phenylmethoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126008802
• Molecular Formula: C38H34N2O4S
• Molecular Weight: 614.77 g/mol
• Exact Mass: 614.22
• IUPAC Name: ethyl (2E,5R)-3-oxo-7-phenyl-2-[(3-phenylmethoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(OCc4ccccc4)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C38H34N2O4S/c1-4-43-37(42)33-34(29-15-9-6-10-16-29)39-38-40(35(33)30-20-18-28(19-21-30)25(2)3)36(41)32(45-38)23-27-14-11-17-31(22-27)44-24-26-12-7-5-8-13-26/h5-23,25,35H,4,24H2,1-3H3/b32-23+/t35-/m1/s1
• InChIKey: YVMUZTDQNZWAKT-YUMJNUQTSA-N
• XLogP: 6.64
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.77
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-3-oxo-7-phenyl-2-[(3-phenylmethoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126008802) is ethyl (2E,5R)-3-oxo-7-phenyl-2-[(3-phenylmethoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-3-oxo-7-phenyl-2-[(3-phenylmethoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(OCc4ccccc4)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1.

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

The InChIKey is YVMUZTDQNZWAKT-YUMJNUQTSA-N. The full InChI is InChI=1S/C38H34N2O4S/c1-4-43-37(42)33-34(29-15-9-6-10-16-29)39-38-40(35(33)30-20-18-28(19-21-30)25(2)3)36(41)32(45-38)23-27-14-11-17-31(22-27)44-24-26-12-7-5-8-13-26/h5-23,25,35H,4,24H2,1-3H3/b32-23+/t35-/m1/s1.

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

ethyl (2E,5R)-3-oxo-7-phenyl-2-[(3-phenylmethoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 614.77 g/mol, XLogP of 6.64, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-3-oxo-7-phenyl-2-[(3-phenylmethoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126008802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).