disodium;[(3R)-2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl] phosphate

C22H18F2N5Na2O4PS — CID 59966589

About disodium;[(3R)-2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl] phosphate

disodium;[(3R)-2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl] phosphate (PubChem CID 59966589) has the molecular formula C22H18F2N5Na2O4PS and a molecular weight of 563.43 g/mol. Its IUPAC name is disodium;[(3R)-2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl] phosphate.

Molecular Properties

• Compound Name: disodium;[(3R)-2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl] phosphate
• PubChem CID: 59966589
• Molecular Formula: C22H18F2N5Na2O4PS
• Molecular Weight: 563.43 g/mol
• Exact Mass: 563.06
• IUPAC Name: disodium;[(3R)-2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl] phosphate
• SMILES: C=Nc1ccc(-c2csc([C@H](C)C(Cn3cncn3)(OP(=O)([O-])[O-])c3ccc(F)cc3F)n2)cc1.[Na+].[Na+]
• InChI: InChI=1S/C22H20F2N5O4PS.2Na/c1-14(21-28-20(10-35-21)15-3-6-17(25-2)7-4-15)22(33-34(30,31)32,11-29-13-26-12-27-29)18-8-5-16(23)9-19(18)24;;/h3-10,12-14H,2,11H2,1H3,(H2,30,31,32);;/q;2*+1/p-2/t14-,22?;;/m0../s1
• InChIKey: FXSXQKNXPGRFIC-UTTGIEMOSA-L
• XLogP: -2.44
• TPSA: 128.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.43
LogP ≤ 5	-2.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of disodium;[(3R)-2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl] phosphate (CID 59966589) is disodium;[(3R)-2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl] phosphate.

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

The canonical SMILES for disodium;[(3R)-2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl] phosphate is C=Nc1ccc(-c2csc([C@H](C)C(Cn3cncn3)(OP(=O)([O-])[O-])c3ccc(F)cc3F)n2)cc1.[Na+].[Na+].

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

The InChIKey is FXSXQKNXPGRFIC-UTTGIEMOSA-L. The full InChI is InChI=1S/C22H20F2N5O4PS.2Na/c1-14(21-28-20(10-35-21)15-3-6-17(25-2)7-4-15)22(33-34(30,31)32,11-29-13-26-12-27-29)18-8-5-16(23)9-19(18)24;;/h3-10,12-14H,2,11H2,1H3,(H2,30,31,32);;/q;2*+1/p-2/t14-,22?;;/m0../s1.

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

disodium;[(3R)-2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl] phosphate has a molecular weight of 563.43 g/mol, XLogP of -2.44, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[(3R)-2-(2,4-difluorophenyl)-3-[4-[4-(methylideneamino)phenyl]-1,3-thiazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-yl] phosphate is sourced from PubChem (CID 59966589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).