ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H26ClN3O3S — CID 98094128

About ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98094128) has the molecular formula C30H26ClN3O3S and a molecular weight of 544.08 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98094128
• Molecular Formula: C30H26ClN3O3S
• Molecular Weight: 544.08 g/mol
• Exact Mass: 543.14
• IUPAC Name: ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C30H26ClN3O3S/c1-4-37-29(36)25-26(20-8-6-5-7-9-20)32-30-34(27(25)21-12-14-22(31)15-13-21)28(35)24(38-30)18-19-10-16-23(17-11-19)33(2)3/h5-18,27H,4H2,1-3H3/b24-18+/t27-/m0/s1
• InChIKey: CGBGUWPXSAKVOT-OLIAQGHGSA-N
• XLogP: 4.66
• TPSA: 63.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.08
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98094128) is ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is CGBGUWPXSAKVOT-OLIAQGHGSA-N. The full InChI is InChI=1S/C30H26ClN3O3S/c1-4-37-29(36)25-26(20-8-6-5-7-9-20)32-30-34(27(25)21-12-14-22(31)15-13-21)28(35)24(38-30)18-19-10-16-23(17-11-19)33(2)3/h5-18,27H,4H2,1-3H3/b24-18+/t27-/m0/s1.

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

ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 544.08 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98094128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).