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

C28H29BrN2O5S — CID 3313705

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

ethyl 2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3313705) has the molecular formula C28H29BrN2O5S and a molecular weight of 585.52 g/mol. Its IUPAC name is ethyl 2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3313705
• Molecular Formula: C28H29BrN2O5S
• Molecular Weight: 585.52 g/mol
• Exact Mass: 584.10
• IUPAC Name: ethyl 2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Br)c(OC)c(OC)c3)c(=O)n2C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C28H29BrN2O5S/c1-7-36-27(33)23-16(4)30-28-31(24(23)19-10-8-18(9-11-19)15(2)3)26(32)22(37-28)14-17-12-20(29)25(35-6)21(13-17)34-5/h8-15,24H,7H2,1-6H3
• InChIKey: HGCJZZPNZFSFJR-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.52
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3313705) is ethyl 2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Br)c(OC)c(OC)c3)c(=O)n2C1c1ccc(C(C)C)cc1.

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

The InChIKey is HGCJZZPNZFSFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN2O5S/c1-7-36-27(33)23-16(4)30-28-31(24(23)19-10-8-18(9-11-19)15(2)3)26(32)22(37-28)14-17-12-20(29)25(35-6)21(13-17)34-5/h8-15,24H,7H2,1-6H3.

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

ethyl 2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 585.52 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3313705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).