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

C34H34N2O4S2 — CID 126028394

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

ethyl (2E,5R)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126028394) has the molecular formula C34H34N2O4S2 and a molecular weight of 598.79 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126028394
• Molecular Formula: C34H34N2O4S2
• Molecular Weight: 598.79 g/mol
• Exact Mass: 598.20
• IUPAC Name: ethyl (2E,5R)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(C(C)C)c(OC)cc3C)c(=O)n2[C@@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C34H34N2O4S2/c1-7-40-33(38)29-30(22-11-9-8-10-12-22)35-34-36(31(29)23-13-15-25(41-6)16-14-23)32(37)28(42-34)19-24-18-26(20(2)3)27(39-5)17-21(24)4/h8-20,31H,7H2,1-6H3/b28-19+/t31-/m1/s1
• InChIKey: ZQYXOKUGUALOCJ-URFJJRPFSA-N
• XLogP: 6.10
• TPSA: 69.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.79
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126028394) is ethyl (2E,5R)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(C(C)C)c(OC)cc3C)c(=O)n2[C@@H]1c1ccc(SC)cc1.

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

The InChIKey is ZQYXOKUGUALOCJ-URFJJRPFSA-N. The full InChI is InChI=1S/C34H34N2O4S2/c1-7-40-33(38)29-30(22-11-9-8-10-12-22)35-34-36(31(29)23-13-15-25(41-6)16-14-23)32(37)28(42-34)19-24-18-26(20(2)3)27(39-5)17-21(24)4/h8-20,31H,7H2,1-6H3/b28-19+/t31-/m1/s1.

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

ethyl (2E,5R)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 598.79 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126028394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).