2-methoxyethyl 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

C29H31BrN2O6S — CID 4557990

About 2-methoxyethyl 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

2-methoxyethyl 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 4557990) has the molecular formula C29H31BrN2O6S and a molecular weight of 615.55 g/mol. Its IUPAC name is 2-methoxyethyl 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: 2-methoxyethyl 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: 4557990
• Molecular Formula: C29H31BrN2O6S
• Molecular Weight: 615.55 g/mol
• Exact Mass: 614.11
• IUPAC Name: 2-methoxyethyl 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: COCCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Br)c(OC)c(OC)c3)c(=O)n2C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C29H31BrN2O6S/c1-16(2)19-7-9-20(10-8-19)25-24(28(34)38-12-11-35-4)17(3)31-29-32(25)27(33)23(39-29)15-18-13-21(30)26(37-6)22(14-18)36-5/h7-10,13-16,25H,11-12H2,1-6H3
• InChIKey: NSULSILTINEXQD-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.55
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 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 2-methoxyethyl 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 4557990) is 2-methoxyethyl 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 2-methoxyethyl 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 2-methoxyethyl 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 COCCOC(=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 2-methoxyethyl 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 NSULSILTINEXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN2O6S/c1-16(2)19-7-9-20(10-8-19)25-24(28(34)38-12-11-35-4)17(3)31-29-32(25)27(33)23(39-29)15-18-13-21(30)26(37-6)22(14-18)36-5/h7-10,13-16,25H,11-12H2,1-6H3.

What are the key properties of 2-methoxyethyl 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?

2-methoxyethyl 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 615.55 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 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 4557990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).