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

C22H19ClN2O4S2 — CID 129445405

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

2-methoxyethyl (5R)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129445405) has the molecular formula C22H19ClN2O4S2 and a molecular weight of 474.99 g/mol. Its IUPAC name is 2-methoxyethyl (5R)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (5R)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129445405
• Molecular Formula: C22H19ClN2O4S2
• Molecular Weight: 474.99 g/mol
• Exact Mass: 474.05
• IUPAC Name: 2-methoxyethyl (5R)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Cl)cc3)c(=O)n2[C@H]1c1cccs1
• InChI: InChI=1S/C22H19ClN2O4S2/c1-13-18(21(27)29-10-9-28-2)19(16-4-3-11-30-16)25-20(26)17(31-22(25)24-13)12-14-5-7-15(23)8-6-14/h3-8,11-12,19H,9-10H2,1-2H3/t19-/m0/s1
• InChIKey: CNGXDDLVHHQKRH-IBGZPJMESA-N
• XLogP: 3.14
• TPSA: 69.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.99
LogP ≤ 5	3.14
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 (5R)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl (5R)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129445405) is 2-methoxyethyl (5R)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl (5R)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Cl)cc3)c(=O)n2[C@H]1c1cccs1.

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

The InChIKey is CNGXDDLVHHQKRH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H19ClN2O4S2/c1-13-18(21(27)29-10-9-28-2)19(16-4-3-11-30-16)25-20(26)17(31-22(25)24-13)12-14-5-7-15(23)8-6-14/h3-8,11-12,19H,9-10H2,1-2H3/t19-/m0/s1.

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

2-methoxyethyl (5R)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 474.99 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (5R)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129445405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).