ethyl (5S)-2-[(3-bromo-4-methylphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H25BrN2O4S — CID 129444108

About ethyl (5S)-2-[(3-bromo-4-methylphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-2-[(3-bromo-4-methylphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129444108) has the molecular formula C27H25BrN2O4S and a molecular weight of 553.48 g/mol. Its IUPAC name is ethyl (5S)-2-[(3-bromo-4-methylphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-2-[(3-bromo-4-methylphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129444108
• Molecular Formula: C27H25BrN2O4S
• Molecular Weight: 553.48 g/mol
• Exact Mass: 552.07
• IUPAC Name: ethyl (5S)-2-[(3-bromo-4-methylphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(C)c(Br)c4)c(=O)n32)cc1
• InChI: InChI=1S/C27H25BrN2O4S/c1-5-13-34-20-11-9-19(10-12-20)24-23(26(32)33-6-2)17(4)29-27-30(24)25(31)22(35-27)15-18-8-7-16(3)21(28)14-18/h5,7-12,14-15,24H,1,6,13H2,2-4H3/t24-/m0/s1
• InChIKey: RHXYLDIUBURPGR-DEOSSOPVSA-N
• XLogP: 4.43
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.48
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-2-[(3-bromo-4-methylphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-2-[(3-bromo-4-methylphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129444108) is ethyl (5S)-2-[(3-bromo-4-methylphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5S)-2-[(3-bromo-4-methylphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5S)-2-[(3-bromo-4-methylphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(C)c(Br)c4)c(=O)n32)cc1.

What is the InChIKey of ethyl (5S)-2-[(3-bromo-4-methylphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is RHXYLDIUBURPGR-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H25BrN2O4S/c1-5-13-34-20-11-9-19(10-12-20)24-23(26(32)33-6-2)17(4)29-27-30(24)25(31)22(35-27)15-18-8-7-16(3)21(28)14-18/h5,7-12,14-15,24H,1,6,13H2,2-4H3/t24-/m0/s1.

What are the key properties of ethyl (5S)-2-[(3-bromo-4-methylphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5S)-2-[(3-bromo-4-methylphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 553.48 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-2-[(3-bromo-4-methylphenyl)methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129444108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).