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

C13H13BrF2NO3PS2 — CID 18374426

IUPAC[[2-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCc1nc(CSCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cs1
InChIInChI=1S/C13H13BrF2NO3PS2/c1-8-17-10(7-23-8)6-22-5-9-2-3-11(12(14)4-9)13(15,16)21(18,19)20/h2-4,7H,5-6H2,1H3,(H2,18,19,20)
InChIKeyJWUKLTWUZAZQOW-UHFFFAOYSA-N
MW444.26 g/mol
LogP4.87
Rot. Bonds6

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

[[2-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 18374426) has the molecular formula C13H13BrF2NO3PS2 and a molecular weight of 444.26 g/mol. Its IUPAC name is [[2-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID18374426
Molecular FormulaC13H13BrF2NO3PS2
Molecular Weight444.26 g/mol
Exact Mass442.92
IUPAC Name[[2-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCc1nc(CSCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cs1
InChIInChI=1S/C13H13BrF2NO3PS2/c1-8-17-10(7-23-8)6-22-5-9-2-3-11(12(14)4-9)13(15,16)21(18,19)20/h2-4,7H,5-6H2,1H3,(H2,18,19,20)
InChIKeyJWUKLTWUZAZQOW-UHFFFAOYSA-N
XLogP4.87
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.26
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (CID 18374426) is [[2-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is Cc1nc(CSCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cs1.
What is the InChIKey of [[2-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is JWUKLTWUZAZQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2NO3PS2/c1-8-17-10(7-23-8)6-22-5-9-2-3-11(12(14)4-9)13(15,16)21(18,19)20/h2-4,7H,5-6H2,1H3,(H2,18,19,20).
What are the key properties of [[2-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 444.26 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 18374426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).