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

C30H34N2O5S — CID 3439252

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

2-methoxyethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(3-propoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3439252) has the molecular formula C30H34N2O5S and a molecular weight of 534.68 g/mol. Its IUPAC name is 2-methoxyethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(3-propoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(3-propoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3439252
• Molecular Formula: C30H34N2O5S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.22
• IUPAC Name: 2-methoxyethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(3-propoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCOc1cccc(C=c2sc3n(c2=O)C(c2ccc(C(C)C)cc2)C(C(=O)OCCOC)=C(C)N=3)c1
• InChI: InChI=1S/C30H34N2O5S/c1-6-14-36-24-9-7-8-21(17-24)18-25-28(33)32-27(23-12-10-22(11-13-23)19(2)3)26(20(4)31-30(32)38-25)29(34)37-16-15-35-5/h7-13,17-19,27H,6,14-16H2,1-5H3
• InChIKey: JYYCOTAUUXGFGK-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(3-propoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3439252) is 2-methoxyethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(3-propoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(3-propoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCOc1cccc(C=c2sc3n(c2=O)C(c2ccc(C(C)C)cc2)C(C(=O)OCCOC)=C(C)N=3)c1.

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

The InChIKey is JYYCOTAUUXGFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O5S/c1-6-14-36-24-9-7-8-21(17-24)18-25-28(33)32-27(23-12-10-22(11-13-23)19(2)3)26(20(4)31-30(32)38-25)29(34)37-16-15-35-5/h7-13,17-19,27H,6,14-16H2,1-5H3.

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

2-methoxyethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(3-propoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 534.68 g/mol, XLogP of 4.34, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(3-propoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3439252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).