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

C32H27BrN2O6S2 — CID 126007594

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

ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126007594) has the molecular formula C32H27BrN2O6S2 and a molecular weight of 679.61 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126007594
• Molecular Formula: C32H27BrN2O6S2
• Molecular Weight: 679.61 g/mol
• Exact Mass: 678.05
• IUPAC Name: ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)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(Br)c(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C32H27BrN2O6S2/c1-5-40-31(38)26-27(20-9-7-6-8-10-20)34-32-35(28(26)21-11-13-22(42-4)14-12-21)30(37)25(43-32)17-19-15-23(33)29(41-18(2)36)24(16-19)39-3/h6-17,28H,5H2,1-4H3/b25-17-/t28-/m1/s1
• InChIKey: ZNYOEEFHYKFRJY-ZPVURNRZSA-N
• XLogP: 5.35
• TPSA: 96.19 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.61
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-bromo-5-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126007594) is ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)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 (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)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(Br)c(OC(C)=O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1.

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

The InChIKey is ZNYOEEFHYKFRJY-ZPVURNRZSA-N. The full InChI is InChI=1S/C32H27BrN2O6S2/c1-5-40-31(38)26-27(20-9-7-6-8-10-20)34-32-35(28(26)21-11-13-22(42-4)14-12-21)30(37)25(43-32)17-19-15-23(33)29(41-18(2)36)24(16-19)39-3/h6-17,28H,5H2,1-4H3/b25-17-/t28-/m1/s1.

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

ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 679.61 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126007594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).