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

C36H30N2O4S2 — CID 124557412

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

ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124557412) has the molecular formula C36H30N2O4S2 and a molecular weight of 618.78 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124557412
• Molecular Formula: C36H30N2O4S2
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.16
• IUPAC Name: ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCc4ccccc4)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C36H30N2O4S2/c1-3-41-35(40)31-32(26-12-8-5-9-13-26)37-36-38(33(31)27-16-20-29(43-2)21-17-27)34(39)30(44-36)22-24-14-18-28(19-15-24)42-23-25-10-6-4-7-11-25/h4-22,33H,3,23H2,1-2H3/b30-22-/t33-/m1/s1
• InChIKey: HPOGRADDAPCMAX-UOZQHNDTSA-N
• XLogP: 6.24
• TPSA: 69.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124557412) is ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCc4ccccc4)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1.

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

The InChIKey is HPOGRADDAPCMAX-UOZQHNDTSA-N. The full InChI is InChI=1S/C36H30N2O4S2/c1-3-41-35(40)31-32(26-12-8-5-9-13-26)37-36-38(33(31)27-16-20-29(43-2)21-17-27)34(39)30(44-36)22-24-14-18-28(19-15-24)42-23-25-10-6-4-7-11-25/h4-22,33H,3,23H2,1-2H3/b30-22-/t33-/m1/s1.

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

ethyl (2Z,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 618.78 g/mol, XLogP of 6.24, 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-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124557412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).