1,1,1,3,3,3-hexafluoro-2-[2-(phosphonatoamino)-1,3-thiazol-5-yl]propan-2-ol

C6H3F6N2O4PS-2 — CID 154081468

IUPAC1,1,1,3,3,3-hexafluoro-2-[2-(phosphonatoamino)-1,3-thiazol-5-yl]propan-2-ol
SMILESO=P([O-])([O-])Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1
InChIInChI=1S/C6H5F6N2O4PS/c7-5(8,9)4(15,6(10,11)12)2-1-13-3(20-2)14-19(16,17)18/h1,15H,(H3,13,14,16,17,18)/p-2
InChIKeyKMKSEBQHQPPSLI-UHFFFAOYSA-L
MW344.13 g/mol
LogP0.70
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoro-2-[2-(phosphonatoamino)-1,3-thiazol-5-yl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[2-(phosphonatoamino)-1,3-thiazol-5-yl]propan-2-ol (PubChem CID 154081468) has the molecular formula C6H3F6N2O4PS-2 and a molecular weight of 344.13 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[2-(phosphonatoamino)-1,3-thiazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[2-(phosphonatoamino)-1,3-thiazol-5-yl]propan-2-ol
PubChem CID154081468
Molecular FormulaC6H3F6N2O4PS-2
Molecular Weight344.13 g/mol
Exact Mass343.95
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[2-(phosphonatoamino)-1,3-thiazol-5-yl]propan-2-ol
SMILESO=P([O-])([O-])Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1
InChIInChI=1S/C6H5F6N2O4PS/c7-5(8,9)4(15,6(10,11)12)2-1-13-3(20-2)14-19(16,17)18/h1,15H,(H3,13,14,16,17,18)/p-2
InChIKeyKMKSEBQHQPPSLI-UHFFFAOYSA-L
XLogP0.70
TPSA108.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.13
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,1,1,3,3,3-hexafluoro-2-[2-(phosphonatoamino)-1,3-thiazol-5-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 2318066
CID 2318066
CID 45121757
CID 45121757
CID 57644083
CID 57644083
CID 86591941
CID 86591941
CID 87308442
CID 87308442
CID 87544007
CID 87544007
CID 140535762
CID 140535762
CID 142157351
CID 142157351
CID 47003444
CID 47003444
CID 51922098
CID 51922098
CID 51922100
CID 51922100

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[2-(phosphonatoamino)-1,3-thiazol-5-yl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[2-(phosphonatoamino)-1,3-thiazol-5-yl]propan-2-ol (CID 154081468) is 1,1,1,3,3,3-hexafluoro-2-[2-(phosphonatoamino)-1,3-thiazol-5-yl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[2-(phosphonatoamino)-1,3-thiazol-5-yl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[2-(phosphonatoamino)-1,3-thiazol-5-yl]propan-2-ol is O=P([O-])([O-])Nc1ncc(C(O)(C(F)(F)F)C(F)(F)F)s1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[2-(phosphonatoamino)-1,3-thiazol-5-yl]propan-2-ol?
The InChIKey is KMKSEBQHQPPSLI-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H5F6N2O4PS/c7-5(8,9)4(15,6(10,11)12)2-1-13-3(20-2)14-19(16,17)18/h1,15H,(H3,13,14,16,17,18)/p-2.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[2-(phosphonatoamino)-1,3-thiazol-5-yl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[2-(phosphonatoamino)-1,3-thiazol-5-yl]propan-2-ol has a molecular weight of 344.13 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[2-(phosphonatoamino)-1,3-thiazol-5-yl]propan-2-ol is sourced from PubChem (CID 154081468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).