ethyl (2Z)-2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H33BrN2O7S — CID 135634875

About ethyl (2Z)-2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 135634875) has the molecular formula C31H33BrN2O7S and a molecular weight of 657.58 g/mol. Its IUPAC name is ethyl (2Z)-2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 135634875
• Molecular Formula: C31H33BrN2O7S
• Molecular Weight: 657.58 g/mol
• Exact Mass: 656.12
• IUPAC Name: ethyl (2Z)-2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1ccc(C2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(OC)c(OCC)cc4Br)c(=O)n32)cc1OCC
• InChI: InChI=1S/C31H33BrN2O7S/c1-7-13-41-22-12-11-19(14-24(22)38-8-2)28-27(30(36)40-10-4)18(5)33-31-34(28)29(35)26(42-31)16-20-15-23(37-6)25(39-9-3)17-21(20)32/h7,11-12,14-17,28H,1,8-10,13H2,2-6H3/b26-16-
• InChIKey: QYXMPEBICAYLEN-QQXSKIMKSA-N
• XLogP: 4.93
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.58
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 135634875) is ethyl (2Z)-2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1ccc(C2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(OC)c(OCC)cc4Br)c(=O)n32)cc1OCC.

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

The InChIKey is QYXMPEBICAYLEN-QQXSKIMKSA-N. The full InChI is InChI=1S/C31H33BrN2O7S/c1-7-13-41-22-12-11-19(14-24(22)38-8-2)28-27(30(36)40-10-4)18(5)33-31-34(28)29(35)26(42-31)16-20-15-23(37-6)25(39-9-3)17-21(20)32/h7,11-12,14-17,28H,1,8-10,13H2,2-6H3/b26-16-.

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

ethyl (2Z)-2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 657.58 g/mol, XLogP of 4.93, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135634875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).