ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H27N3O3S2 — CID 2286203

About ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2286203) has the molecular formula C28H27N3O3S2 and a molecular weight of 517.68 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2286203
• Molecular Formula: C28H27N3O3S2
• Molecular Weight: 517.68 g/mol
• Exact Mass: 517.15
• IUPAC Name: ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(C)cc4)c3C)c(=O)n2[C@@H]1c1cccs1
• InChI: InChI=1S/C28H27N3O3S2/c1-6-34-27(33)24-18(4)29-28-31(25(24)22-8-7-13-35-22)26(32)23(36-28)15-20-14-17(3)30(19(20)5)21-11-9-16(2)10-12-21/h7-15,25H,6H2,1-5H3/b23-15-/t25-/m1/s1
• InChIKey: LYCXBHSHYXMJRH-LWUPDDLQSA-N
• XLogP: 4.58
• TPSA: 65.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.68
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2286203) is ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(C)cc4)c3C)c(=O)n2[C@@H]1c1cccs1.

What is the InChIKey of ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is LYCXBHSHYXMJRH-LWUPDDLQSA-N. The full InChI is InChI=1S/C28H27N3O3S2/c1-6-34-27(33)24-18(4)29-28-31(25(24)22-8-7-13-35-22)26(32)23(36-28)15-20-14-17(3)30(19(20)5)21-11-9-16(2)10-12-21/h7-15,25H,6H2,1-5H3/b23-15-/t25-/m1/s1.

What are the key properties of ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 517.68 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2286203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).