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

C12H11BrF2NO3PS2 — CID 10224592

IUPAC[[2-bromo-4-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCc1cnc(SCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)s1
InChIInChI=1S/C12H11BrF2NO3PS2/c1-7-5-16-11(22-7)21-6-8-2-3-9(10(13)4-8)12(14,15)20(17,18)19/h2-5H,6H2,1H3,(H2,17,18,19)
InChIKeyYYWUIUNVZPHAPV-UHFFFAOYSA-N
MW430.23 g/mol
LogP4.73
Rot. Bonds5

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

[[2-bromo-4-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10224592) has the molecular formula C12H11BrF2NO3PS2 and a molecular weight of 430.23 g/mol. Its IUPAC name is [[2-bromo-4-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID10224592
Molecular FormulaC12H11BrF2NO3PS2
Molecular Weight430.23 g/mol
Exact Mass428.91
IUPAC Name[[2-bromo-4-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCc1cnc(SCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)s1
InChIInChI=1S/C12H11BrF2NO3PS2/c1-7-5-16-11(22-7)21-6-8-2-3-9(10(13)4-8)12(14,15)20(17,18)19/h2-5H,6H2,1H3,(H2,17,18,19)
InChIKeyYYWUIUNVZPHAPV-UHFFFAOYSA-N
XLogP4.73
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.23
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid (CID 10224592) is [[2-bromo-4-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is Cc1cnc(SCc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)s1.
What is the InChIKey of [[2-bromo-4-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is YYWUIUNVZPHAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2NO3PS2/c1-7-5-16-11(22-7)21-6-8-2-3-9(10(13)4-8)12(14,15)20(17,18)19/h2-5H,6H2,1H3,(H2,17,18,19).
What are the key properties of [[2-bromo-4-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 430.23 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[(5-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10224592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).