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

C36H35N3O5S — CID 124531411

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

ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124531411) has the molecular formula C36H35N3O5S and a molecular weight of 621.76 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124531411
• Molecular Formula: C36H35N3O5S
• Molecular Weight: 621.76 g/mol
• Exact Mass: 621.23
• IUPAC Name: ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3c(-c4ccccc4)[nH]c4c(C)cccc34)c2=O)=N1
• InChI: InChI=1S/C36H35N3O5S/c1-6-12-27-30(35(41)44-7-2)33(26-19-23(42-4)17-18-28(26)43-5)39-34(40)29(45-36(39)37-27)20-25-24-16-11-13-21(3)31(24)38-32(25)22-14-9-8-10-15-22/h8-11,13-20,33,38H,6-7,12H2,1-5H3/b29-20-/t33-/m0/s1
• InChIKey: HWHMWNXSUQXNKY-NWVGGYJISA-N
• XLogP: 6.05
• TPSA: 94.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.76
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124531411) is ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3c(-c4ccccc4)[nH]c4c(C)cccc34)c2=O)=N1.

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

The InChIKey is HWHMWNXSUQXNKY-NWVGGYJISA-N. The full InChI is InChI=1S/C36H35N3O5S/c1-6-12-27-30(35(41)44-7-2)33(26-19-23(42-4)17-18-28(26)43-5)39-34(40)29(45-36(39)37-27)20-25-24-16-11-13-21(3)31(24)38-32(25)22-14-9-8-10-15-22/h8-11,13-20,33,38H,6-7,12H2,1-5H3/b29-20-/t33-/m0/s1.

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

ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 621.76 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[(7-methyl-2-phenyl-1H-indol-3-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124531411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).