2-(5-fluoro-1,3-benzothiazol-2-yl)-5-methyloxolane-3,4-diol;phosphoric acid

C12H21FNO15P3S — CID 173228470

IUPAC2-(5-fluoro-1,3-benzothiazol-2-yl)-5-methyloxolane-3,4-diol;phosphoric acid
SMILESCC1OC(c2nc3cc(F)ccc3s2)C(O)C1O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C12H12FNO3S.3H3O4P/c1-5-9(15)10(16)11(17-5)12-14-7-4-6(13)2-3-8(7)18-12;3*1-5(2,3)4/h2-5,9-11,15-16H,1H3;3*(H3,1,2,3,4)
InChIKeyMJGYAAJLCKAXGF-UHFFFAOYSA-N
MW563.28 g/mol
LogP-1.17
Rot. Bonds1

About 2-(5-fluoro-1,3-benzothiazol-2-yl)-5-methyloxolane-3,4-diol;phosphoric acid

2-(5-fluoro-1,3-benzothiazol-2-yl)-5-methyloxolane-3,4-diol;phosphoric acid (PubChem CID 173228470) has the molecular formula C12H21FNO15P3S and a molecular weight of 563.28 g/mol. Its IUPAC name is 2-(5-fluoro-1,3-benzothiazol-2-yl)-5-methyloxolane-3,4-diol;phosphoric acid.

Molecular Properties

Compound Name2-(5-fluoro-1,3-benzothiazol-2-yl)-5-methyloxolane-3,4-diol;phosphoric acid
PubChem CID173228470
Molecular FormulaC12H21FNO15P3S
Molecular Weight563.28 g/mol
Exact Mass562.98
IUPAC Name2-(5-fluoro-1,3-benzothiazol-2-yl)-5-methyloxolane-3,4-diol;phosphoric acid
SMILESCC1OC(c2nc3cc(F)ccc3s2)C(O)C1O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C12H12FNO3S.3H3O4P/c1-5-9(15)10(16)11(17-5)12-14-7-4-6(13)2-3-8(7)18-12;3*1-5(2,3)4/h2-5,9-11,15-16H,1H3;3*(H3,1,2,3,4)
InChIKeyMJGYAAJLCKAXGF-UHFFFAOYSA-N
XLogP-1.17
TPSA295.86 Ų
H-Bond Donors11
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.28
LogP ≤ 5-1.17
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(5-fluoro-1,3-benzothiazol-2-yl)-5-methyloxolane-3,4-diol;phosphoric acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-1,3-benzothiazol-2-yl)-5-methyloxolane-3,4-diol;phosphoric acid?
The IUPAC name of 2-(5-fluoro-1,3-benzothiazol-2-yl)-5-methyloxolane-3,4-diol;phosphoric acid (CID 173228470) is 2-(5-fluoro-1,3-benzothiazol-2-yl)-5-methyloxolane-3,4-diol;phosphoric acid.
What is the SMILES notation for 2-(5-fluoro-1,3-benzothiazol-2-yl)-5-methyloxolane-3,4-diol;phosphoric acid?
The canonical SMILES for 2-(5-fluoro-1,3-benzothiazol-2-yl)-5-methyloxolane-3,4-diol;phosphoric acid is CC1OC(c2nc3cc(F)ccc3s2)C(O)C1O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of 2-(5-fluoro-1,3-benzothiazol-2-yl)-5-methyloxolane-3,4-diol;phosphoric acid?
The InChIKey is MJGYAAJLCKAXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO3S.3H3O4P/c1-5-9(15)10(16)11(17-5)12-14-7-4-6(13)2-3-8(7)18-12;3*1-5(2,3)4/h2-5,9-11,15-16H,1H3;3*(H3,1,2,3,4).
What are the key properties of 2-(5-fluoro-1,3-benzothiazol-2-yl)-5-methyloxolane-3,4-diol;phosphoric acid?
2-(5-fluoro-1,3-benzothiazol-2-yl)-5-methyloxolane-3,4-diol;phosphoric acid has a molecular weight of 563.28 g/mol, XLogP of -1.17, 1 rotatable bonds, 11 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-1,3-benzothiazol-2-yl)-5-methyloxolane-3,4-diol;phosphoric acid is sourced from PubChem (CID 173228470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).