[[2-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid

C13H13BrF2NO3PS2 — CID 10138369

IUPAC[[2-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCc1nc(SCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)sc1C
InChIInChI=1S/C13H13BrF2NO3PS2/c1-7-8(2)23-12(17-7)22-6-9-3-4-10(11(14)5-9)13(15,16)21(18,19)20/h3-5H,6H2,1-2H3,(H2,18,19,20)
InChIKeyZGGHOGACBCIFFV-UHFFFAOYSA-N
MW444.26 g/mol
LogP5.04
Rot. Bonds5

About [[2-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10138369) has the molecular formula C13H13BrF2NO3PS2 and a molecular weight of 444.26 g/mol. Its IUPAC name is [[2-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID10138369
Molecular FormulaC13H13BrF2NO3PS2
Molecular Weight444.26 g/mol
Exact Mass442.92
IUPAC Name[[2-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCc1nc(SCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)sc1C
InChIInChI=1S/C13H13BrF2NO3PS2/c1-7-8(2)23-12(17-7)22-6-9-3-4-10(11(14)5-9)13(15,16)21(18,19)20/h3-5H,6H2,1-2H3,(H2,18,19,20)
InChIKeyZGGHOGACBCIFFV-UHFFFAOYSA-N
XLogP5.04
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.26
LogP ≤ 55.04
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-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (CID 10138369) is [[2-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is Cc1nc(SCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)sc1C.
What is the InChIKey of [[2-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is ZGGHOGACBCIFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2NO3PS2/c1-7-8(2)23-12(17-7)22-6-9-3-4-10(11(14)5-9)13(15,16)21(18,19)20/h3-5H,6H2,1-2H3,(H2,18,19,20).
What are the key properties of [[2-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 444.26 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10138369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).