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

C36H33Cl2N3O5S — CID 126019517

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

2-methoxyethyl (2E,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126019517) has the molecular formula C36H33Cl2N3O5S and a molecular weight of 690.65 g/mol. Its IUPAC name is 2-methoxyethyl (2E,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (2E,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126019517
• Molecular Formula: C36H33Cl2N3O5S
• Molecular Weight: 690.65 g/mol
• Exact Mass: 689.15
• IUPAC Name: 2-methoxyethyl (2E,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cn(Cc4ccc(Cl)cc4Cl)c4ccccc34)c(=O)n21
• InChI: InChI=1S/C36H33Cl2N3O5S/c1-4-15-45-30-12-8-6-10-27(30)33-32(35(43)46-17-16-44-3)22(2)39-36-41(33)34(42)31(47-36)18-24-21-40(29-11-7-5-9-26(24)29)20-23-13-14-25(37)19-28(23)38/h5-14,18-19,21,33H,4,15-17,20H2,1-3H3/b31-18+/t33-/m1/s1
• InChIKey: JGSPCJQOOXRHHV-GEYGMGCISA-N
• XLogP: 6.52
• TPSA: 84.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.65
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl (2E,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126019517) is 2-methoxyethyl (2E,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl (2E,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3cn(Cc4ccc(Cl)cc4Cl)c4ccccc34)c(=O)n21.

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

The InChIKey is JGSPCJQOOXRHHV-GEYGMGCISA-N. The full InChI is InChI=1S/C36H33Cl2N3O5S/c1-4-15-45-30-12-8-6-10-27(30)33-32(35(43)46-17-16-44-3)22(2)39-36-41(33)34(42)31(47-36)18-24-21-40(29-11-7-5-9-26(24)29)20-23-13-14-25(37)19-28(23)38/h5-14,18-19,21,33H,4,15-17,20H2,1-3H3/b31-18+/t33-/m1/s1.

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

2-methoxyethyl (2E,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 690.65 g/mol, XLogP of 6.52, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (2E,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126019517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).