3-(2-benzyl-1,3-thiazol-4-yl)propanal;3-[2-(4-chlorophenyl)-1H-imidazol-5-yl]propanal;3-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]propanal;3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]propanal;3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]propanal;3-(2-phenyl-1H-imidazol-5-yl)propanal;3-(2-phenyl-1,3-oxazol-4-yl)propanal;3-(2-phenyl-1,3-thiazol-4-yl)propanal;3-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]propanal

C111H101Cl3F3N11O13S4 — CID 160997098

About 3-(2-benzyl-1,3-thiazol-4-yl)propanal;3-[2-(4-chlorophenyl)-1H-imidazol-5-yl]propanal;3-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]propanal;3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]propanal;3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]propanal;3-(2-phenyl-1H-imidazol-5-yl)propanal;3-(2-phenyl-1,3-oxazol-4-yl)propanal;3-(2-phenyl-1,3-thiazol-4-yl)propanal;3-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]propanal

3-(2-benzyl-1,3-thiazol-4-yl)propanal;3-[2-(4-chlorophenyl)-1H-imidazol-5-yl]propanal;3-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]propanal;3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]propanal;3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]propanal;3-(2-phenyl-1H-imidazol-5-yl)propanal;3-(2-phenyl-1,3-oxazol-4-yl)propanal;3-(2-phenyl-1,3-thiazol-4-yl)propanal;3-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]propanal (PubChem CID 160997098) has the molecular formula C111H101Cl3F3N11O13S4 and a molecular weight of 2088.71 g/mol. Its IUPAC name is 3-(2-benzyl-1,3-thiazol-4-yl)propanal;3-[2-(4-chlorophenyl)-1H-imidazol-5-yl]propanal;3-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]propanal;3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]propanal;3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]propanal;3-(2-phenyl-1H-imidazol-5-yl)propanal;3-(2-phenyl-1,3-oxazol-4-yl)propanal;3-(2-phenyl-1,3-thiazol-4-yl)propanal;3-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]propanal.

Molecular Properties

• Compound Name: 3-(2-benzyl-1,3-thiazol-4-yl)propanal;3-[2-(4-chlorophenyl)-1H-imidazol-5-yl]propanal;3-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]propanal;3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]propanal;3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]propanal;3-(2-phenyl-1H-imidazol-5-yl)propanal;3-(2-phenyl-1,3-oxazol-4-yl)propanal;3-(2-phenyl-1,3-thiazol-4-yl)propanal;3-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]propanal
• PubChem CID: 160997098
• Molecular Formula: C111H101Cl3F3N11O13S4
• Molecular Weight: 2088.71 g/mol
• Exact Mass: 2085.55
• IUPAC Name: 3-(2-benzyl-1,3-thiazol-4-yl)propanal;3-[2-(4-chlorophenyl)-1H-imidazol-5-yl]propanal;3-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]propanal;3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]propanal;3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]propanal;3-(2-phenyl-1H-imidazol-5-yl)propanal;3-(2-phenyl-1,3-oxazol-4-yl)propanal;3-(2-phenyl-1,3-thiazol-4-yl)propanal;3-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]propanal
• SMILES: Cc1ccc(-c2nc(CCC=O)cs2)cc1.O=CCCc1cnc(-c2ccc(Cl)cc2)[nH]1.O=CCCc1cnc(-c2ccccc2)[nH]1.O=CCCc1coc(-c2ccc(Cl)cc2)n1.O=CCCc1coc(-c2ccc(OC(F)(F)F)cc2)n1.O=CCCc1coc(-c2ccccc2)n1.O=CCCc1csc(-c2ccc(Cl)cc2)n1.O=CCCc1csc(-c2ccccc2)n1.O=CCCc1csc(Cc2ccccc2)n1
• InChI: InChI=1S/C13H10F3NO3.2C13H13NOS.C12H11ClN2O.C12H10ClNO2.C12H10ClNOS.C12H12N2O.C12H11NO2.C12H11NOS/c14-13(15,16)20-11-5-3-9(4-6-11)12-17-10(8-19-12)2-1-7-18;1-10-4-6-11(7-5-10)13-14-12(9-16-13)3-2-8-15;15-8-4-7-12-10-16-13(14-12)9-11-5-2-1-3-6-11;13-10-5-3-9(4-6-10)12-14-8-11(15-12)2-1-7-16;2*13-10-5-3-9(4-6-10)12-14-11(8-16-12)2-1-7-15;15-8-4-7-11-9-13-12(14-11)10-5-2-1-3-6-10;2*14-8-4-7-11-9-15-12(13-11)10-5-2-1-3-6-10/h3-8H,1-2H2;4-9H,2-3H2,1H3;1-3,5-6,8,10H,4,7,9H2;3-8H,1-2H2,(H,14,15);2*3-8H,1-2H2;1-3,5-6,8-9H,4,7H2,(H,13,14);2*1-3,5-6,8-9H,4,7H2
• InChIKey: TVJWEUUJCMYUMN-UHFFFAOYSA-N
• XLogP: 26.69
• TPSA: 349.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 38
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2088.71
LogP ≤ 5	26.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzyl-1,3-thiazol-4-yl)propanal;3-[2-(4-chlorophenyl)-1H-imidazol-5-yl]propanal;3-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]propanal;3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]propanal;3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]propanal;3-(2-phenyl-1H-imidazol-5-yl)propanal;3-(2-phenyl-1,3-oxazol-4-yl)propanal;3-(2-phenyl-1,3-thiazol-4-yl)propanal;3-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]propanal?

The IUPAC name of 3-(2-benzyl-1,3-thiazol-4-yl)propanal;3-[2-(4-chlorophenyl)-1H-imidazol-5-yl]propanal;3-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]propanal;3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]propanal;3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]propanal;3-(2-phenyl-1H-imidazol-5-yl)propanal;3-(2-phenyl-1,3-oxazol-4-yl)propanal;3-(2-phenyl-1,3-thiazol-4-yl)propanal;3-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]propanal (CID 160997098) is 3-(2-benzyl-1,3-thiazol-4-yl)propanal;3-[2-(4-chlorophenyl)-1H-imidazol-5-yl]propanal;3-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]propanal;3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]propanal;3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]propanal;3-(2-phenyl-1H-imidazol-5-yl)propanal;3-(2-phenyl-1,3-oxazol-4-yl)propanal;3-(2-phenyl-1,3-thiazol-4-yl)propanal;3-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]propanal.

What is the SMILES notation for 3-(2-benzyl-1,3-thiazol-4-yl)propanal;3-[2-(4-chlorophenyl)-1H-imidazol-5-yl]propanal;3-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]propanal;3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]propanal;3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]propanal;3-(2-phenyl-1H-imidazol-5-yl)propanal;3-(2-phenyl-1,3-oxazol-4-yl)propanal;3-(2-phenyl-1,3-thiazol-4-yl)propanal;3-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]propanal?

The canonical SMILES for 3-(2-benzyl-1,3-thiazol-4-yl)propanal;3-[2-(4-chlorophenyl)-1H-imidazol-5-yl]propanal;3-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]propanal;3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]propanal;3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]propanal;3-(2-phenyl-1H-imidazol-5-yl)propanal;3-(2-phenyl-1,3-oxazol-4-yl)propanal;3-(2-phenyl-1,3-thiazol-4-yl)propanal;3-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]propanal is Cc1ccc(-c2nc(CCC=O)cs2)cc1.O=CCCc1cnc(-c2ccc(Cl)cc2)[nH]1.O=CCCc1cnc(-c2ccccc2)[nH]1.O=CCCc1coc(-c2ccc(Cl)cc2)n1.O=CCCc1coc(-c2ccc(OC(F)(F)F)cc2)n1.O=CCCc1coc(-c2ccccc2)n1.O=CCCc1csc(-c2ccc(Cl)cc2)n1.O=CCCc1csc(-c2ccccc2)n1.O=CCCc1csc(Cc2ccccc2)n1.

What is the InChIKey of 3-(2-benzyl-1,3-thiazol-4-yl)propanal;3-[2-(4-chlorophenyl)-1H-imidazol-5-yl]propanal;3-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]propanal;3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]propanal;3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]propanal;3-(2-phenyl-1H-imidazol-5-yl)propanal;3-(2-phenyl-1,3-oxazol-4-yl)propanal;3-(2-phenyl-1,3-thiazol-4-yl)propanal;3-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]propanal?

The InChIKey is TVJWEUUJCMYUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3.2C13H13NOS.C12H11ClN2O.C12H10ClNO2.C12H10ClNOS.C12H12N2O.C12H11NO2.C12H11NOS/c14-13(15,16)20-11-5-3-9(4-6-11)12-17-10(8-19-12)2-1-7-18;1-10-4-6-11(7-5-10)13-14-12(9-16-13)3-2-8-15;15-8-4-7-12-10-16-13(14-12)9-11-5-2-1-3-6-11;13-10-5-3-9(4-6-10)12-14-8-11(15-12)2-1-7-16;2*13-10-5-3-9(4-6-10)12-14-11(8-16-12)2-1-7-15;15-8-4-7-11-9-13-12(14-11)10-5-2-1-3-6-10;2*14-8-4-7-11-9-15-12(13-11)10-5-2-1-3-6-10/h3-8H,1-2H2;4-9H,2-3H2,1H3;1-3,5-6,8,10H,4,7,9H2;3-8H,1-2H2,(H,14,15);2*3-8H,1-2H2;1-3,5-6,8-9H,4,7H2,(H,13,14);2*1-3,5-6,8-9H,4,7H2.

What are the key properties of 3-(2-benzyl-1,3-thiazol-4-yl)propanal;3-[2-(4-chlorophenyl)-1H-imidazol-5-yl]propanal;3-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]propanal;3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]propanal;3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]propanal;3-(2-phenyl-1H-imidazol-5-yl)propanal;3-(2-phenyl-1,3-oxazol-4-yl)propanal;3-(2-phenyl-1,3-thiazol-4-yl)propanal;3-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]propanal?

3-(2-benzyl-1,3-thiazol-4-yl)propanal;3-[2-(4-chlorophenyl)-1H-imidazol-5-yl]propanal;3-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]propanal;3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]propanal;3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]propanal;3-(2-phenyl-1H-imidazol-5-yl)propanal;3-(2-phenyl-1,3-oxazol-4-yl)propanal;3-(2-phenyl-1,3-thiazol-4-yl)propanal;3-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]propanal has a molecular weight of 2088.71 g/mol, XLogP of 26.69, 38 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-benzyl-1,3-thiazol-4-yl)propanal;3-[2-(4-chlorophenyl)-1H-imidazol-5-yl]propanal;3-[2-(4-chlorophenyl)-1,3-oxazol-4-yl]propanal;3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]propanal;3-[2-(4-methylphenyl)-1,3-thiazol-4-yl]propanal;3-(2-phenyl-1H-imidazol-5-yl)propanal;3-(2-phenyl-1,3-oxazol-4-yl)propanal;3-(2-phenyl-1,3-thiazol-4-yl)propanal;3-[2-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]propanal is sourced from PubChem (CID 160997098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).