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

C29H29BrN2O7S — CID 2859889

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

ethyl 2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2859889) has the molecular formula C29H29BrN2O7S and a molecular weight of 629.53 g/mol. Its IUPAC name is ethyl 2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2859889
• Molecular Formula: C29H29BrN2O7S
• Molecular Weight: 629.53 g/mol
• Exact Mass: 628.09
• IUPAC Name: ethyl 2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1c(Br)cc(C=c2sc3n(c2=O)C(c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC
• InChI: InChI=1S/C29H29BrN2O7S/c1-7-11-39-26-19(30)12-17(13-22(26)37-6)14-23-27(33)32-25(18-9-10-20(35-4)21(15-18)36-5)24(28(34)38-8-2)16(3)31-29(32)40-23/h7,9-10,12-15,25H,1,8,11H2,2-6H3
• InChIKey: VWBRJDDNTSOKJU-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.53
LogP ≤ 5	4.15
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 2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2859889) is ethyl 2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)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 2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1c(Br)cc(C=c2sc3n(c2=O)C(c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC.

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

The InChIKey is VWBRJDDNTSOKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN2O7S/c1-7-11-39-26-19(30)12-17(13-22(26)37-6)14-23-27(33)32-25(18-9-10-20(35-4)21(15-18)36-5)24(28(34)38-8-2)16(3)31-29(32)40-23/h7,9-10,12-15,25H,1,8,11H2,2-6H3.

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

ethyl 2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 629.53 g/mol, XLogP of 4.15, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2859889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).