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

C30H26N2O4S — CID 2256844

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

ethyl (2Z,5R)-7-methyl-3-oxo-5-phenyl-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2256844) has the molecular formula C30H26N2O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is ethyl (2Z,5R)-7-methyl-3-oxo-5-phenyl-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-7-methyl-3-oxo-5-phenyl-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2256844
• Molecular Formula: C30H26N2O4S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.16
• IUPAC Name: ethyl (2Z,5R)-7-methyl-3-oxo-5-phenyl-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccccc3)c(=O)n2[C@@H]1c1ccccc1
• InChI: InChI=1S/C30H26N2O4S/c1-3-35-29(34)26-20(2)31-30-32(27(26)22-14-8-5-9-15-22)28(33)25(37-30)18-23-16-10-11-17-24(23)36-19-21-12-6-4-7-13-21/h4-18,27H,3,19H2,1-2H3/b25-18-/t27-/m1/s1
• InChIKey: VZYQEDPTJQEXPG-HPFVHPJRSA-N
• XLogP: 4.38
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-7-methyl-3-oxo-5-phenyl-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2256844) is ethyl (2Z,5R)-7-methyl-3-oxo-5-phenyl-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-7-methyl-3-oxo-5-phenyl-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCc3ccccc3)c(=O)n2[C@@H]1c1ccccc1.

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

The InChIKey is VZYQEDPTJQEXPG-HPFVHPJRSA-N. The full InChI is InChI=1S/C30H26N2O4S/c1-3-35-29(34)26-20(2)31-30-32(27(26)22-14-8-5-9-15-22)28(33)25(37-30)18-23-16-10-11-17-24(23)36-19-21-12-6-4-7-13-21/h4-18,27H,3,19H2,1-2H3/b25-18-/t27-/m1/s1.

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

ethyl (2Z,5R)-7-methyl-3-oxo-5-phenyl-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 510.62 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-7-methyl-3-oxo-5-phenyl-2-[(2-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2256844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).