[[2-bromo-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid

C17H13BrF2NO3PS2 — CID 18342327

IUPAC[[2-bromo-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CSc2nc(-c3ccccc3)cs2)cc1Br
InChIInChI=1S/C17H13BrF2NO3PS2/c18-14-8-11(6-7-13(14)17(19,20)25(22,23)24)9-26-16-21-15(10-27-16)12-4-2-1-3-5-12/h1-8,10H,9H2,(H2,22,23,24)
InChIKeyXRLCHNUJRUWJMM-UHFFFAOYSA-N
MW492.30 g/mol
LogP6.09
Rot. Bonds6

About [[2-bromo-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 18342327) has the molecular formula C17H13BrF2NO3PS2 and a molecular weight of 492.30 g/mol. Its IUPAC name is [[2-bromo-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID18342327
Molecular FormulaC17H13BrF2NO3PS2
Molecular Weight492.30 g/mol
Exact Mass490.92
IUPAC Name[[2-bromo-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(CSc2nc(-c3ccccc3)cs2)cc1Br
InChIInChI=1S/C17H13BrF2NO3PS2/c18-14-8-11(6-7-13(14)17(19,20)25(22,23)24)9-26-16-21-15(10-27-16)12-4-2-1-3-5-12/h1-8,10H,9H2,(H2,22,23,24)
InChIKeyXRLCHNUJRUWJMM-UHFFFAOYSA-N
XLogP6.09
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.30
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [[2-bromo-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic 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-bromo-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (CID 18342327) is [[2-bromo-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(CSc2nc(-c3ccccc3)cs2)cc1Br.
What is the InChIKey of [[2-bromo-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is XRLCHNUJRUWJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF2NO3PS2/c18-14-8-11(6-7-13(14)17(19,20)25(22,23)24)9-26-16-21-15(10-27-16)12-4-2-1-3-5-12/h1-8,10H,9H2,(H2,22,23,24).
What are the key properties of [[2-bromo-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 492.30 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 18342327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).