[2-amino-3-hydroxy-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate

C21H30F3N2O6PS — CID 59384431

IUPAC[2-amino-3-hydroxy-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate
SMILESCCCCCCCCOc1ccc(-c2cnc(C(N)(CO)COP(=O)(O)O)s2)cc1C(F)(F)F
InChIInChI=1S/C21H30F3N2O6PS/c1-2-3-4-5-6-7-10-31-17-9-8-15(11-16(17)21(22,23)24)18-12-26-19(34-18)20(25,13-27)14-32-33(28,29)30/h8-9,11-12,27H,2-7,10,13-14,25H2,1H3,(H2,28,29,30)
InChIKeyCPJSJZRMINWEAK-UHFFFAOYSA-N
MW526.51 g/mol
LogP4.82
Rot. Bonds14

About [2-amino-3-hydroxy-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate

[2-amino-3-hydroxy-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate (PubChem CID 59384431) has the molecular formula C21H30F3N2O6PS and a molecular weight of 526.51 g/mol. Its IUPAC name is [2-amino-3-hydroxy-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-3-hydroxy-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate
PubChem CID59384431
Molecular FormulaC21H30F3N2O6PS
Molecular Weight526.51 g/mol
Exact Mass526.15
IUPAC Name[2-amino-3-hydroxy-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate
SMILESCCCCCCCCOc1ccc(-c2cnc(C(N)(CO)COP(=O)(O)O)s2)cc1C(F)(F)F
InChIInChI=1S/C21H30F3N2O6PS/c1-2-3-4-5-6-7-10-31-17-9-8-15(11-16(17)21(22,23)24)18-12-26-19(34-18)20(25,13-27)14-32-33(28,29)30/h8-9,11-12,27H,2-7,10,13-14,25H2,1H3,(H2,28,29,30)
InChIKeyCPJSJZRMINWEAK-UHFFFAOYSA-N
XLogP4.82
TPSA135.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.51
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-3-hydroxy-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate?
The IUPAC name of [2-amino-3-hydroxy-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate (CID 59384431) is [2-amino-3-hydroxy-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-3-hydroxy-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-3-hydroxy-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate is CCCCCCCCOc1ccc(-c2cnc(C(N)(CO)COP(=O)(O)O)s2)cc1C(F)(F)F.
What is the InChIKey of [2-amino-3-hydroxy-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate?
The InChIKey is CPJSJZRMINWEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N2O6PS/c1-2-3-4-5-6-7-10-31-17-9-8-15(11-16(17)21(22,23)24)18-12-26-19(34-18)20(25,13-27)14-32-33(28,29)30/h8-9,11-12,27H,2-7,10,13-14,25H2,1H3,(H2,28,29,30).
What are the key properties of [2-amino-3-hydroxy-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate?
[2-amino-3-hydroxy-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate has a molecular weight of 526.51 g/mol, XLogP of 4.82, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-hydroxy-2-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 59384431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).