4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbaldehyde;[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol

C24H18F6N2O2S2 — CID 157056906

About 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbaldehyde;[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol

4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbaldehyde;[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol (PubChem CID 157056906) has the molecular formula C24H18F6N2O2S2 and a molecular weight of 544.54 g/mol. Its IUPAC name is 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbaldehyde;[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol.

Molecular Properties

• Compound Name: 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbaldehyde;[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol
• PubChem CID: 157056906
• Molecular Formula: C24H18F6N2O2S2
• Molecular Weight: 544.54 g/mol
• Exact Mass: 544.07
• IUPAC Name: 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbaldehyde;[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol
• SMILES: Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C=O.Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CO
• InChI: InChI=1S/C12H10F3NOS.C12H8F3NOS/c2*1-7-10(6-17)18-11(16-7)8-2-4-9(5-3-8)12(13,14)15/h2-5,17H,6H2,1H3;2-6H,1H3
• InChIKey: AAWBYNPXLFWANM-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.54
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbaldehyde;[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol?

The IUPAC name of 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbaldehyde;[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol (CID 157056906) is 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbaldehyde;[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol.

What is the SMILES notation for 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbaldehyde;[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol?

The canonical SMILES for 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbaldehyde;[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C=O.Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CO.

What is the InChIKey of 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbaldehyde;[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol?

The InChIKey is AAWBYNPXLFWANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NOS.C12H8F3NOS/c2*1-7-10(6-17)18-11(16-7)8-2-4-9(5-3-8)12(13,14)15/h2-5,17H,6H2,1H3;2-6H,1H3.

What are the key properties of 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbaldehyde;[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol?

4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbaldehyde;[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol has a molecular weight of 544.54 g/mol, XLogP of 7.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbaldehyde;[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol is sourced from PubChem (CID 157056906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).