ethyl (2E,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H29N3O3S2 — CID 124535532

About ethyl (2E,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124535532) has the molecular formula C30H29N3O3S2 and a molecular weight of 543.71 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124535532
• Molecular Formula: C30H29N3O3S2
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.17
• IUPAC Name: ethyl (2E,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C30H29N3O3S2/c1-6-36-29(35)25-26(20-10-8-7-9-11-20)31-30-33(27(25)21-12-14-23(37-5)15-13-21)28(34)24(38-30)17-22-16-18(2)32(4)19(22)3/h7-17,27H,6H2,1-5H3/b24-17+/t27-/m1/s1
• InChIKey: XHFQQMFUAYXKEB-QEYQTOMISA-N
• XLogP: 4.61
• TPSA: 65.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124535532) is ethyl (2E,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

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

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

The InChIKey is XHFQQMFUAYXKEB-QEYQTOMISA-N. The full InChI is InChI=1S/C30H29N3O3S2/c1-6-36-29(35)25-26(20-10-8-7-9-11-20)31-30-33(27(25)21-12-14-23(37-5)15-13-21)28(34)24(38-30)17-22-16-18(2)32(4)19(22)3/h7-17,27H,6H2,1-5H3/b24-17+/t27-/m1/s1.

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

ethyl (2E,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 543.71 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124535532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).