2-methoxyethyl (2E,5S)-2-[(1-benzylindol-3-yl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C37H37N3O6S — CID 126026675

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

2-methoxyethyl (2E,5S)-2-[(1-benzylindol-3-yl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126026675) has the molecular formula C37H37N3O6S and a molecular weight of 651.79 g/mol. Its IUPAC name is 2-methoxyethyl (2E,5S)-2-[(1-benzylindol-3-yl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (2E,5S)-2-[(1-benzylindol-3-yl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126026675
• Molecular Formula: C37H37N3O6S
• Molecular Weight: 651.79 g/mol
• Exact Mass: 651.24
• IUPAC Name: 2-methoxyethyl (2E,5S)-2-[(1-benzylindol-3-yl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4)c4ccccc34)c(=O)n21
• InChI: InChI=1S/C37H37N3O6S/c1-5-18-45-34-28(15-11-17-30(34)44-4)33-32(36(42)46-20-19-43-3)24(2)38-37-40(33)35(41)31(47-37)21-26-23-39(22-25-12-7-6-8-13-25)29-16-10-9-14-27(26)29/h6-17,21,23,33H,5,18-20,22H2,1-4H3/b31-21+/t33-/m0/s1
• InChIKey: ZEBFFGIRHNTWIG-LMBBUSAASA-N
• XLogP: 5.23
• TPSA: 93.28 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.79
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (2E,5S)-2-[(1-benzylindol-3-yl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl (2E,5S)-2-[(1-benzylindol-3-yl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126026675) is 2-methoxyethyl (2E,5S)-2-[(1-benzylindol-3-yl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl (2E,5S)-2-[(1-benzylindol-3-yl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cn(Cc4ccccc4)c4ccccc34)c(=O)n21.

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

The InChIKey is ZEBFFGIRHNTWIG-LMBBUSAASA-N. The full InChI is InChI=1S/C37H37N3O6S/c1-5-18-45-34-28(15-11-17-30(34)44-4)33-32(36(42)46-20-19-43-3)24(2)38-37-40(33)35(41)31(47-37)21-26-23-39(22-25-12-7-6-8-13-25)29-16-10-9-14-27(26)29/h6-17,21,23,33H,5,18-20,22H2,1-4H3/b31-21+/t33-/m0/s1.

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

2-methoxyethyl (2E,5S)-2-[(1-benzylindol-3-yl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 651.79 g/mol, XLogP of 5.23, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (2E,5S)-2-[(1-benzylindol-3-yl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126026675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).