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

C32H38N2O6S — CID 4995839

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

2-methoxyethyl 2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4995839) has the molecular formula C32H38N2O6S and a molecular weight of 578.73 g/mol. Its IUPAC name is 2-methoxyethyl 2-[(3-ethoxy-4-propan-2-yloxyphenyl)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-ethoxy-4-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4995839
• Molecular Formula: C32H38N2O6S
• Molecular Weight: 578.73 g/mol
• Exact Mass: 578.25
• IUPAC Name: 2-methoxyethyl 2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(C=c2sc3n(c2=O)C(c2ccc(C(C)C)cc2)C(C(=O)OCCOC)=C(C)N=3)ccc1OC(C)C
• InChI: InChI=1S/C32H38N2O6S/c1-8-38-26-17-22(9-14-25(26)40-20(4)5)18-27-30(35)34-29(24-12-10-23(11-13-24)19(2)3)28(21(6)33-32(34)41-27)31(36)39-16-15-37-7/h9-14,17-20,29H,8,15-16H2,1-7H3
• InChIKey: RYLMCXADAPCJJR-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.73
LogP ≤ 5	4.73
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-ethoxy-4-propan-2-yloxyphenyl)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-ethoxy-4-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4995839) is 2-methoxyethyl 2-[(3-ethoxy-4-propan-2-yloxyphenyl)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-ethoxy-4-propan-2-yloxyphenyl)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-ethoxy-4-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1cc(C=c2sc3n(c2=O)C(c2ccc(C(C)C)cc2)C(C(=O)OCCOC)=C(C)N=3)ccc1OC(C)C.

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

The InChIKey is RYLMCXADAPCJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O6S/c1-8-38-26-17-22(9-14-25(26)40-20(4)5)18-27-30(35)34-29(24-12-10-23(11-13-24)19(2)3)28(21(6)33-32(34)41-27)31(36)39-16-15-37-7/h9-14,17-20,29H,8,15-16H2,1-7H3.

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

2-methoxyethyl 2-[(3-ethoxy-4-propan-2-yloxyphenyl)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 578.73 g/mol, XLogP of 4.73, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 2-[(3-ethoxy-4-propan-2-yloxyphenyl)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 4995839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).