ethyl (2Z,5R)-2-[(4-acetyloxy-3,5-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H26Cl2N2O6S — CID 98093604

About ethyl (2Z,5R)-2-[(4-acetyloxy-3,5-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(4-acetyloxy-3,5-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98093604) has the molecular formula C28H26Cl2N2O6S and a molecular weight of 589.50 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(4-acetyloxy-3,5-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(4-acetyloxy-3,5-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98093604
• Molecular Formula: C28H26Cl2N2O6S
• Molecular Weight: 589.50 g/mol
• Exact Mass: 588.09
• IUPAC Name: ethyl (2Z,5R)-2-[(4-acetyloxy-3,5-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OC(C)=O)c(Cl)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C
• InChI: InChI=1S/C28H26Cl2N2O6S/c1-6-36-27(35)23-15(4)31-28-32(24(23)18-9-7-8-10-21(18)37-14(2)3)26(34)22(39-28)13-17-11-19(29)25(20(30)12-17)38-16(5)33/h7-14,24H,6H2,1-5H3/b22-13-/t24-/m1/s1
• InChIKey: LOIQBHCWRJJNOF-RWTNITNYSA-N
• XLogP: 4.82
• TPSA: 96.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.50
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[(4-acetyloxy-3,5-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[(4-acetyloxy-3,5-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98093604) is ethyl (2Z,5R)-2-[(4-acetyloxy-3,5-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-[(4-acetyloxy-3,5-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-[(4-acetyloxy-3,5-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OC(C)=O)c(Cl)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C.

What is the InChIKey of ethyl (2Z,5R)-2-[(4-acetyloxy-3,5-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is LOIQBHCWRJJNOF-RWTNITNYSA-N. The full InChI is InChI=1S/C28H26Cl2N2O6S/c1-6-36-27(35)23-15(4)31-28-32(24(23)18-9-7-8-10-21(18)37-14(2)3)26(34)22(39-28)13-17-11-19(29)25(20(30)12-17)38-16(5)33/h7-14,24H,6H2,1-5H3/b22-13-/t24-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-[(4-acetyloxy-3,5-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-[(4-acetyloxy-3,5-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 589.50 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(4-acetyloxy-3,5-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98093604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).