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

C29H31BrN2O7S — CID 126023211

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

2-methoxyethyl (2E,5R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126023211) has the molecular formula C29H31BrN2O7S and a molecular weight of 631.55 g/mol. Its IUPAC name is 2-methoxyethyl (2E,5R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (2E,5R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126023211
• Molecular Formula: C29H31BrN2O7S
• Molecular Weight: 631.55 g/mol
• Exact Mass: 630.10
• IUPAC Name: 2-methoxyethyl (2E,5R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3Br)c(=O)n21
• InChI: InChI=1S/C29H31BrN2O7S/c1-6-11-38-21-10-8-7-9-19(21)26-25(28(34)39-13-12-35-3)17(2)31-29-32(26)27(33)24(40-29)15-18-14-22(36-4)23(37-5)16-20(18)30/h7-10,14-16,26H,6,11-13H2,1-5H3/b24-15+/t26-/m1/s1
• InChIKey: QWIQLPANHNDTEV-KMBIYUNPSA-N
• XLogP: 3.99
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.55
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl (2E,5R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126023211) is 2-methoxyethyl (2E,5R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl (2E,5R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cc(OC)c(OC)cc3Br)c(=O)n21.

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

The InChIKey is QWIQLPANHNDTEV-KMBIYUNPSA-N. The full InChI is InChI=1S/C29H31BrN2O7S/c1-6-11-38-21-10-8-7-9-19(21)26-25(28(34)39-13-12-35-3)17(2)31-29-32(26)27(33)24(40-29)15-18-14-22(36-4)23(37-5)16-20(18)30/h7-10,14-16,26H,6,11-13H2,1-5H3/b24-15+/t26-/m1/s1.

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

2-methoxyethyl (2E,5R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 631.55 g/mol, XLogP of 3.99, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (2E,5R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126023211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).