2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C22H19F2N5OS — CID 18710280

About 2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 18710280) has the molecular formula C22H19F2N5OS and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
• PubChem CID: 18710280
• Molecular Formula: C22H19F2N5OS
• Molecular Weight: 439.49 g/mol
• Exact Mass: 439.13
• IUPAC Name: 2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
• SMILES: C=Nc1ccc(-c2csc(C(C)C(O)(Cn3cncn3)c3ccc(F)cc3F)n2)cc1
• InChI: InChI=1S/C22H19F2N5OS/c1-14(21-28-20(10-31-21)15-3-6-17(25-2)7-4-15)22(30,11-29-13-26-12-27-29)18-8-5-16(23)9-19(18)24/h3-10,12-14,30H,2,11H2,1H3
• InChIKey: WXOMFIQPJXVANV-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 76.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.49
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

The IUPAC name of 2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 18710280) is 2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

What is the SMILES notation for 2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

The canonical SMILES for 2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is C=Nc1ccc(-c2csc(C(C)C(O)(Cn3cncn3)c3ccc(F)cc3F)n2)cc1.

What is the InChIKey of 2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

The InChIKey is WXOMFIQPJXVANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5OS/c1-14(21-28-20(10-31-21)15-3-6-17(25-2)7-4-15)22(30,11-29-13-26-12-27-29)18-8-5-16(23)9-19(18)24/h3-10,12-14,30H,2,11H2,1H3.

What are the key properties of 2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 439.49 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 18710280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).