ethyl (2Z,5R)-2-[(1-benzyl-2,7-dimethylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C37H37N3O3S — CID 126044225

About ethyl (2Z,5R)-2-[(1-benzyl-2,7-dimethylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(1-benzyl-2,7-dimethylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126044225) has the molecular formula C37H37N3O3S and a molecular weight of 603.79 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(1-benzyl-2,7-dimethylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(1-benzyl-2,7-dimethylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126044225
• Molecular Formula: C37H37N3O3S
• Molecular Weight: 603.79 g/mol
• Exact Mass: 603.26
• IUPAC Name: ethyl (2Z,5R)-2-[(1-benzyl-2,7-dimethylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(Cc4ccccc4)c4c(C)cccc34)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C37H37N3O3S/c1-7-43-36(42)32-24(5)38-37-40(34(32)28-18-16-27(17-19-28)22(2)3)35(41)31(44-37)20-30-25(6)39(21-26-13-9-8-10-14-26)33-23(4)12-11-15-29(30)33/h8-20,22,34H,7,21H2,1-6H3/b31-20-/t34-/m1/s1
• InChIKey: NSSKKJXQSBAOMD-JBVGNYNVSA-N
• XLogP: 6.54
• TPSA: 65.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.79
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[(1-benzyl-2,7-dimethylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[(1-benzyl-2,7-dimethylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126044225) is ethyl (2Z,5R)-2-[(1-benzyl-2,7-dimethylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-[(1-benzyl-2,7-dimethylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-[(1-benzyl-2,7-dimethylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(Cc4ccccc4)c4c(C)cccc34)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1.

What is the InChIKey of ethyl (2Z,5R)-2-[(1-benzyl-2,7-dimethylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is NSSKKJXQSBAOMD-JBVGNYNVSA-N. The full InChI is InChI=1S/C37H37N3O3S/c1-7-43-36(42)32-24(5)38-37-40(34(32)28-18-16-27(17-19-28)22(2)3)35(41)31(44-37)20-30-25(6)39(21-26-13-9-8-10-14-26)33-23(4)12-11-15-29(30)33/h8-20,22,34H,7,21H2,1-6H3/b31-20-/t34-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-[(1-benzyl-2,7-dimethylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-[(1-benzyl-2,7-dimethylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 603.79 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(1-benzyl-2,7-dimethylindol-3-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126044225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).