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

C34H30ClN3O4S — CID 3996882

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

2-methoxyethyl 2-[(1-benzyl-2-methylindol-3-yl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3996882) has the molecular formula C34H30ClN3O4S and a molecular weight of 612.15 g/mol. Its IUPAC name is 2-methoxyethyl 2-[(1-benzyl-2-methylindol-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-benzyl-2-methylindol-3-yl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3996882
• Molecular Formula: C34H30ClN3O4S
• Molecular Weight: 612.15 g/mol
• Exact Mass: 611.16
• IUPAC Name: 2-methoxyethyl 2-[(1-benzyl-2-methylindol-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(=Cc3c(C)n(Cc4ccccc4)c4ccccc34)c(=O)n2C1c1ccc(Cl)cc1
• InChI: InChI=1S/C34H30ClN3O4S/c1-21-30(33(40)42-18-17-41-3)31(24-13-15-25(35)16-14-24)38-32(39)29(43-34(38)36-21)19-27-22(2)37(20-23-9-5-4-6-10-23)28-12-8-7-11-26(27)28/h4-16,19,31H,17-18,20H2,1-3H3
• InChIKey: BVWPYAQJWCRYMV-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 74.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.15
LogP ≤ 5	5.39
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-benzyl-2-methylindol-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-benzyl-2-methylindol-3-yl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3996882) is 2-methoxyethyl 2-[(1-benzyl-2-methylindol-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-benzyl-2-methylindol-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-benzyl-2-methylindol-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(=Cc3c(C)n(Cc4ccccc4)c4ccccc34)c(=O)n2C1c1ccc(Cl)cc1.

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

The InChIKey is BVWPYAQJWCRYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClN3O4S/c1-21-30(33(40)42-18-17-41-3)31(24-13-15-25(35)16-14-24)38-32(39)29(43-34(38)36-21)19-27-22(2)37(20-23-9-5-4-6-10-23)28-12-8-7-11-26(27)28/h4-16,19,31H,17-18,20H2,1-3H3.

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

2-methoxyethyl 2-[(1-benzyl-2-methylindol-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 612.15 g/mol, XLogP of 5.39, 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-benzyl-2-methylindol-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 3996882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).