ethyl (2E)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H27BrN2O7S — CID 5286825

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

ethyl (2E)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5286825) has the molecular formula C27H27BrN2O7S and a molecular weight of 603.49 g/mol. Its IUPAC name is ethyl (2E)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5286825
• Molecular Formula: C27H27BrN2O7S
• Molecular Weight: 603.49 g/mol
• Exact Mass: 602.07
• IUPAC Name: ethyl (2E)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)c(OC)c3)c(=O)n2C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C27H27BrN2O7S/c1-7-37-26(32)22-14(2)29-27-30(23(22)16-8-9-18(33-3)19(13-16)34-4)25(31)21(38-27)12-15-10-17(28)24(36-6)20(11-15)35-5/h8-13,23H,7H2,1-6H3/b21-12+
• InChIKey: JXSQBYVACLNGLD-CIAFOILYSA-N
• XLogP: 3.60
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.49
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5286825) is ethyl (2E)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OC)c(OC)c3)c(=O)n2C1c1ccc(OC)c(OC)c1.

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

The InChIKey is JXSQBYVACLNGLD-CIAFOILYSA-N. The full InChI is InChI=1S/C27H27BrN2O7S/c1-7-37-26(32)22-14(2)29-27-30(23(22)16-8-9-18(33-3)19(13-16)34-4)25(31)21(38-27)12-15-10-17(28)24(36-6)20(11-15)35-5/h8-13,23H,7H2,1-6H3/b21-12+.

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

ethyl (2E)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 603.49 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5286825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).