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

C27H24ClN3O4S — CID 4990369

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

2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4990369) has the molecular formula C27H24ClN3O4S and a molecular weight of 522.03 g/mol. Its IUPAC name is 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4990369
• Molecular Formula: C27H24ClN3O4S
• Molecular Weight: 522.03 g/mol
• Exact Mass: 521.12
• IUPAC Name: 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=c2sc(=Cc3c(C)[nH]c4ccccc34)c(=O)n2C1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H24ClN3O4S/c1-15-20(19-6-4-5-7-21(19)29-15)14-22-25(32)31-24(17-8-10-18(28)11-9-17)23(16(2)30-27(31)36-22)26(33)35-13-12-34-3/h4-11,14,24,29H,12-13H2,1-3H3
• InChIKey: NBRZJIMHYHTPBX-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 85.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.03
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4990369) is 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=c2sc(=Cc3c(C)[nH]c4ccccc34)c(=O)n2C1c1ccc(Cl)cc1.

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

The InChIKey is NBRZJIMHYHTPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O4S/c1-15-20(19-6-4-5-7-21(19)29-15)14-22-25(32)31-24(17-8-10-18(28)11-9-17)23(16(2)30-27(31)36-22)26(33)35-13-12-34-3/h4-11,14,24,29H,12-13H2,1-3H3.

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

2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 522.03 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 5-(4-chlorophenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4990369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).