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

C42H37N3O3S — CID 124600013

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

ethyl (2Z,5R)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124600013) has the molecular formula C42H37N3O3S and a molecular weight of 663.84 g/mol. Its IUPAC name is ethyl (2Z,5R)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124600013
• Molecular Formula: C42H37N3O3S
• Molecular Weight: 663.84 g/mol
• Exact Mass: 663.26
• IUPAC Name: ethyl (2Z,5R)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(-c4ccccc4)n(-c4ccccc4)c3-c3ccccc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C42H37N3O3S/c1-5-48-41(47)37-28(4)43-42-45(39(37)32-23-21-29(22-24-32)27(2)3)40(46)36(49-42)26-33-25-35(30-15-9-6-10-16-30)44(34-19-13-8-14-20-34)38(33)31-17-11-7-12-18-31/h6-27,39H,5H2,1-4H3/b36-26-/t39-/m1/s1
• InChIKey: GYYPOIQYQNDLMR-RHVBNXJLSA-N
• XLogP: 8.05
• TPSA: 65.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.84
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5R)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124600013) is ethyl (2Z,5R)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(-c4ccccc4)n(-c4ccccc4)c3-c3ccccc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1.

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

The InChIKey is GYYPOIQYQNDLMR-RHVBNXJLSA-N. The full InChI is InChI=1S/C42H37N3O3S/c1-5-48-41(47)37-28(4)43-42-45(39(37)32-23-21-29(22-24-32)27(2)3)40(46)36(49-42)26-33-25-35(30-15-9-6-10-16-30)44(34-19-13-8-14-20-34)38(33)31-17-11-7-12-18-31/h6-27,39H,5H2,1-4H3/b36-26-/t39-/m1/s1.

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

ethyl (2Z,5R)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 663.84 g/mol, XLogP of 8.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124600013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).