ethyl (2E,5S)-2-[[1-(4-ethoxycarbonylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C46H43N3O7S — CID 126045166

About ethyl (2E,5S)-2-[[1-(4-ethoxycarbonylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[[1-(4-ethoxycarbonylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126045166) has the molecular formula C46H43N3O7S and a molecular weight of 781.93 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[1-(4-ethoxycarbonylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[[1-(4-ethoxycarbonylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126045166
• Molecular Formula: C46H43N3O7S
• Molecular Weight: 781.93 g/mol
• Exact Mass: 781.28
• IUPAC Name: ethyl (2E,5S)-2-[[1-(4-ethoxycarbonylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(-c4ccccc4)n(-c4ccc(C(=O)OCC)cc4)c3-c3ccccc3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C46H43N3O7S/c1-7-54-44(51)32-19-22-35(23-20-32)48-36(30-15-11-9-12-16-30)25-34(41(48)31-17-13-10-14-18-31)27-39-43(50)49-42(33-21-24-37(56-28(3)4)38(26-33)53-6)40(45(52)55-8-2)29(5)47-46(49)57-39/h9-28,42H,7-8H2,1-6H3/b39-27+/t42-/m0/s1
• InChIKey: VRHWOSLSLAYALO-PSANAXBTSA-N
• XLogP: 7.90
• TPSA: 110.35 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.93
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[[1-(4-ethoxycarbonylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[[1-(4-ethoxycarbonylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126045166) is ethyl (2E,5S)-2-[[1-(4-ethoxycarbonylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-2-[[1-(4-ethoxycarbonylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-2-[[1-(4-ethoxycarbonylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(-c4ccccc4)n(-c4ccc(C(=O)OCC)cc4)c3-c3ccccc3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1.

What is the InChIKey of ethyl (2E,5S)-2-[[1-(4-ethoxycarbonylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is VRHWOSLSLAYALO-PSANAXBTSA-N. The full InChI is InChI=1S/C46H43N3O7S/c1-7-54-44(51)32-19-22-35(23-20-32)48-36(30-15-11-9-12-16-30)25-34(41(48)31-17-13-10-14-18-31)27-39-43(50)49-42(33-21-24-37(56-28(3)4)38(26-33)53-6)40(45(52)55-8-2)29(5)47-46(49)57-39/h9-28,42H,7-8H2,1-6H3/b39-27+/t42-/m0/s1.

What are the key properties of ethyl (2E,5S)-2-[[1-(4-ethoxycarbonylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-2-[[1-(4-ethoxycarbonylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 781.93 g/mol, XLogP of 7.90, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[1-(4-ethoxycarbonylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126045166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).