2-methoxyethyl 2-[(1-benzylindol-3-yl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H28ClN3O4S — CID 3955273

About 2-methoxyethyl 2-[(1-benzylindol-3-yl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl 2-[(1-benzylindol-3-yl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3955273) has the molecular formula C33H28ClN3O4S and a molecular weight of 598.12 g/mol. Its IUPAC name is 2-methoxyethyl 2-[(1-benzylindol-3-yl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 2-[(1-benzylindol-3-yl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3955273
• Molecular Formula: C33H28ClN3O4S
• Molecular Weight: 598.12 g/mol
• Exact Mass: 597.15
• IUPAC Name: 2-methoxyethyl 2-[(1-benzylindol-3-yl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=c2sc(=Cc3cn(Cc4ccccc4)c4ccccc34)c(=O)n2C1c1ccc(Cl)cc1
• InChI: InChI=1S/C33H28ClN3O4S/c1-21-29(32(39)41-17-16-40-2)30(23-12-14-25(34)15-13-23)37-31(38)28(42-33(37)35-21)18-24-20-36(19-22-8-4-3-5-9-22)27-11-7-6-10-26(24)27/h3-15,18,20,30H,16-17,19H2,1-2H3
• InChIKey: VZRHNYRCOMAKBW-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 74.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.12
LogP ≤ 5	5.08
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 2-[(1-benzylindol-3-yl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 2-[(1-benzylindol-3-yl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3955273) is 2-methoxyethyl 2-[(1-benzylindol-3-yl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl 2-[(1-benzylindol-3-yl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=c2sc(=Cc3cn(Cc4ccccc4)c4ccccc34)c(=O)n2C1c1ccc(Cl)cc1.

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

The InChIKey is VZRHNYRCOMAKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClN3O4S/c1-21-29(32(39)41-17-16-40-2)30(23-12-14-25(34)15-13-23)37-31(38)28(42-33(37)35-21)18-24-20-36(19-22-8-4-3-5-9-22)27-11-7-6-10-26(24)27/h3-15,18,20,30H,16-17,19H2,1-2H3.

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

2-methoxyethyl 2-[(1-benzylindol-3-yl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 598.12 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 2-[(1-benzylindol-3-yl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3955273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).