ethyl (2E,5R)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C36H34N4O3S — CID 126000770

About ethyl (2E,5R)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126000770) has the molecular formula C36H34N4O3S and a molecular weight of 602.76 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126000770
• Molecular Formula: C36H34N4O3S
• Molecular Weight: 602.76 g/mol
• Exact Mass: 602.24
• IUPAC Name: ethyl (2E,5R)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(C)n(-c4cccnc4)c3C)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C36H34N4O3S/c1-6-43-35(42)31-32(26-11-8-7-9-12-26)38-36-40(33(31)27-16-14-25(15-17-27)22(2)3)34(41)30(44-36)20-28-19-23(4)39(24(28)5)29-13-10-18-37-21-29/h7-22,33H,6H2,1-5H3/b30-20+/t33-/m1/s1
• InChIKey: GNBOXSRQHUVRAN-UFKHLRDRSA-N
• XLogP: 5.86
• TPSA: 78.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.76
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126000770) is ethyl (2E,5R)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(C)n(-c4cccnc4)c3C)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1.

What is the InChIKey of ethyl (2E,5R)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is GNBOXSRQHUVRAN-UFKHLRDRSA-N. The full InChI is InChI=1S/C36H34N4O3S/c1-6-43-35(42)31-32(26-11-8-7-9-12-26)38-36-40(33(31)27-16-14-25(15-17-27)22(2)3)34(41)30(44-36)20-28-19-23(4)39(24(28)5)29-13-10-18-37-21-29/h7-22,33H,6H2,1-5H3/b30-20+/t33-/m1/s1.

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

ethyl (2E,5R)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 602.76 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126000770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).