[3-[4-(2,2,2-trifluoroacetyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate

C15H10F3N2O6PS — CID 166829919

IUPAC[3-[4-(2,2,2-trifluoroacetyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate
SMILESO=C(c1nc(C(=O)C(F)(F)F)cs1)c1cn(COP(=O)(O)O)c2ccccc12
InChIInChI=1S/C15H10F3N2O6PS/c16-15(17,18)13(22)10-6-28-14(19-10)12(21)9-5-20(7-26-27(23,24)25)11-4-2-1-3-8(9)11/h1-6H,7H2,(H2,23,24,25)
InChIKeyFOYZRXSJVVWMIK-UHFFFAOYSA-N
MW434.29 g/mol
LogP3.14
Rot. Bonds6

About [3-[4-(2,2,2-trifluoroacetyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate

[3-[4-(2,2,2-trifluoroacetyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate (PubChem CID 166829919) has the molecular formula C15H10F3N2O6PS and a molecular weight of 434.29 g/mol. Its IUPAC name is [3-[4-(2,2,2-trifluoroacetyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[3-[4-(2,2,2-trifluoroacetyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate
PubChem CID166829919
Molecular FormulaC15H10F3N2O6PS
Molecular Weight434.29 g/mol
Exact Mass433.99
IUPAC Name[3-[4-(2,2,2-trifluoroacetyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate
SMILESO=C(c1nc(C(=O)C(F)(F)F)cs1)c1cn(COP(=O)(O)O)c2ccccc12
InChIInChI=1S/C15H10F3N2O6PS/c16-15(17,18)13(22)10-6-28-14(19-10)12(21)9-5-20(7-26-27(23,24)25)11-4-2-1-3-8(9)11/h1-6H,7H2,(H2,23,24,25)
InChIKeyFOYZRXSJVVWMIK-UHFFFAOYSA-N
XLogP3.14
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(2,2,2-trifluoroacetyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate?
The IUPAC name of [3-[4-(2,2,2-trifluoroacetyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate (CID 166829919) is [3-[4-(2,2,2-trifluoroacetyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [3-[4-(2,2,2-trifluoroacetyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate?
The canonical SMILES for [3-[4-(2,2,2-trifluoroacetyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate is O=C(c1nc(C(=O)C(F)(F)F)cs1)c1cn(COP(=O)(O)O)c2ccccc12.
What is the InChIKey of [3-[4-(2,2,2-trifluoroacetyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate?
The InChIKey is FOYZRXSJVVWMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N2O6PS/c16-15(17,18)13(22)10-6-28-14(19-10)12(21)9-5-20(7-26-27(23,24)25)11-4-2-1-3-8(9)11/h1-6H,7H2,(H2,23,24,25).
What are the key properties of [3-[4-(2,2,2-trifluoroacetyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate?
[3-[4-(2,2,2-trifluoroacetyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate has a molecular weight of 434.29 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2,2,2-trifluoroacetyl)-1,3-thiazole-2-carbonyl]indol-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 166829919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).