ethyl (5S)-5-(2,4-dimethoxyphenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H31N3O5S — CID 129443628

About ethyl (5S)-5-(2,4-dimethoxyphenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-5-(2,4-dimethoxyphenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129443628) has the molecular formula C34H31N3O5S and a molecular weight of 593.71 g/mol. Its IUPAC name is ethyl (5S)-5-(2,4-dimethoxyphenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(2,4-dimethoxyphenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129443628
• Molecular Formula: C34H31N3O5S
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.20
• IUPAC Name: ethyl (5S)-5-(2,4-dimethoxyphenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3c(C)n(C)c4ccccc34)c(=O)n2[C@H]1c1ccc(OC)cc1OC
• InChI: InChI=1S/C34H31N3O5S/c1-6-42-33(39)29-30(21-12-8-7-9-13-21)35-34-37(31(29)24-17-16-22(40-4)18-27(24)41-5)32(38)28(43-34)19-25-20(2)36(3)26-15-11-10-14-23(25)26/h7-19,31H,6H2,1-5H3/t31-/m0/s1
• InChIKey: OQGYEFNMZDXWGT-HKBQPEDESA-N
• XLogP: 4.75
• TPSA: 84.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-(2,4-dimethoxyphenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-5-(2,4-dimethoxyphenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129443628) is ethyl (5S)-5-(2,4-dimethoxyphenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5S)-5-(2,4-dimethoxyphenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5S)-5-(2,4-dimethoxyphenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3c(C)n(C)c4ccccc34)c(=O)n2[C@H]1c1ccc(OC)cc1OC.

What is the InChIKey of ethyl (5S)-5-(2,4-dimethoxyphenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is OQGYEFNMZDXWGT-HKBQPEDESA-N. The full InChI is InChI=1S/C34H31N3O5S/c1-6-42-33(39)29-30(21-12-8-7-9-13-21)35-34-37(31(29)24-17-16-22(40-4)18-27(24)41-5)32(38)28(43-34)19-25-20(2)36(3)26-15-11-10-14-23(25)26/h7-19,31H,6H2,1-5H3/t31-/m0/s1.

What are the key properties of ethyl (5S)-5-(2,4-dimethoxyphenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5S)-5-(2,4-dimethoxyphenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 593.71 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(2,4-dimethoxyphenyl)-2-[(1,2-dimethylindol-3-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129443628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).