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

C30H25ClF3N3O3S — CID 124530961

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

ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124530961) has the molecular formula C30H25ClF3N3O3S and a molecular weight of 600.06 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124530961
• Molecular Formula: C30H25ClF3N3O3S
• Molecular Weight: 600.06 g/mol
• Exact Mass: 599.13
• IUPAC Name: ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(C)n(-c4ccc(C)cc4)c3C)c(=O)n2[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C30H25ClF3N3O3S/c1-5-40-28(39)24-25(19-8-10-21(31)11-9-19)37-27(38)23(41-29(37)35-26(24)30(32,33)34)15-20-14-17(3)36(18(20)4)22-12-6-16(2)7-13-22/h6-15,25H,5H2,1-4H3/b23-15-/t25-/m0/s1
• InChIKey: BEGPQXTUEJHVBG-GJFKPFFXSA-N
• XLogP: 5.71
• TPSA: 65.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.06
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-5-(4-chlorophenyl)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124530961) is ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cc(C)n(-c4ccc(C)cc4)c3C)c(=O)n2[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is BEGPQXTUEJHVBG-GJFKPFFXSA-N. The full InChI is InChI=1S/C30H25ClF3N3O3S/c1-5-40-28(39)24-25(19-8-10-21(31)11-9-19)37-27(38)23(41-29(37)35-26(24)30(32,33)34)15-20-14-17(3)36(18(20)4)22-12-6-16(2)7-13-22/h6-15,25H,5H2,1-4H3/b23-15-/t25-/m0/s1.

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

ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 600.06 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124530961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).