methyl 2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H27BrN2O5S — CID 3906102

About methyl 2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3906102) has the molecular formula C27H27BrN2O5S and a molecular weight of 571.49 g/mol. Its IUPAC name is methyl 2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3906102
• Molecular Formula: C27H27BrN2O5S
• Molecular Weight: 571.49 g/mol
• Exact Mass: 570.08
• IUPAC Name: methyl 2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCOc1c(Br)cc(C=c2sc3n(c2=O)C(c2ccccc2)C(C(=O)OC)=C(C)N=3)cc1OCC
• InChI: InChI=1S/C27H27BrN2O5S/c1-5-12-35-24-19(28)13-17(14-20(24)34-6-2)15-21-25(31)30-23(18-10-8-7-9-11-18)22(26(32)33-4)16(3)29-27(30)36-21/h7-11,13-15,23H,5-6,12H2,1-4H3
• InChIKey: IMDGJOISGTXSFL-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.49
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3906102) is methyl 2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCOc1c(Br)cc(C=c2sc3n(c2=O)C(c2ccccc2)C(C(=O)OC)=C(C)N=3)cc1OCC.

What is the InChIKey of methyl 2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is IMDGJOISGTXSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN2O5S/c1-5-12-35-24-19(28)13-17(14-20(24)34-6-2)15-21-25(31)30-23(18-10-8-7-9-11-18)22(26(32)33-4)16(3)29-27(30)36-21/h7-11,13-15,23H,5-6,12H2,1-4H3.

What are the key properties of methyl 2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl 2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 571.49 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3906102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).