2-bromo-3-fluoro-N'-hydroxy-4-(1,3-thiazol-2-ylsulfanyl)benzenecarboximidamide

C10H7BrFN3OS2 — CID 107536991

IUPAC2-bromo-3-fluoro-N'-hydroxy-4-(1,3-thiazol-2-ylsulfanyl)benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(Sc2nccs2)c(F)c1Br
InChIInChI=1S/C10H7BrFN3OS2/c11-7-5(9(13)15-16)1-2-6(8(7)12)18-10-14-3-4-17-10/h1-4,16H,(H2,13,15)
InChIKeyLOXKMGWIAQYYBZ-UHFFFAOYSA-N
MW348.22 g/mol
LogP3.29
Rot. Bonds3

About 2-bromo-3-fluoro-N'-hydroxy-4-(1,3-thiazol-2-ylsulfanyl)benzenecarboximidamide

2-bromo-3-fluoro-N'-hydroxy-4-(1,3-thiazol-2-ylsulfanyl)benzenecarboximidamide (PubChem CID 107536991) has the molecular formula C10H7BrFN3OS2 and a molecular weight of 348.22 g/mol. Its IUPAC name is 2-bromo-3-fluoro-N'-hydroxy-4-(1,3-thiazol-2-ylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-N'-hydroxy-4-(1,3-thiazol-2-ylsulfanyl)benzenecarboximidamide
PubChem CID107536991
Molecular FormulaC10H7BrFN3OS2
Molecular Weight348.22 g/mol
Exact Mass346.92
IUPAC Name2-bromo-3-fluoro-N'-hydroxy-4-(1,3-thiazol-2-ylsulfanyl)benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(Sc2nccs2)c(F)c1Br
InChIInChI=1S/C10H7BrFN3OS2/c11-7-5(9(13)15-16)1-2-6(8(7)12)18-10-14-3-4-17-10/h1-4,16H,(H2,13,15)
InChIKeyLOXKMGWIAQYYBZ-UHFFFAOYSA-N
XLogP3.29
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-4-methyl-2-(1,3-thiazol-2-ylsulfanyl)benzenecarboximidamide
CID 76938741
4-chloro-N'-hydroxy-2-(1,3-thiazol-2-ylsulfanyl)benzenecarboximidamide
CID 76984895
N'-hydroxy-2-(1,3-thiazol-2-ylsulfanyl)-5-(trifluoromethyl)benzenecarboximidamide
CID 61220460
2-bromo-4-(3,4-dimethylphenyl)sulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107536968
2-bromo-3-fluoro-N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 107537006
2-bromo-4-cyclopentylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107537009
5-fluoro-N'-hydroxy-2-(1,3-thiazol-2-ylsulfanylmethyl)benzenecarboximidamide
CID 55172518
5-bromo-N'-hydroxy-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzenecarboximidamide
CID 114893517
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide
CID 107535799
2-bromo-3-fluoro-N'-hydroxy-4-(4-methylpentoxy)benzenecarboximidamide
CID 107536164
3-bromo-8-(1,3-thiazol-2-ylsulfanyl)quinolin-5-amine
CID 106949975
1-[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanol
CID 63835700

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-N'-hydroxy-4-(1,3-thiazol-2-ylsulfanyl)benzenecarboximidamide?
The IUPAC name of 2-bromo-3-fluoro-N'-hydroxy-4-(1,3-thiazol-2-ylsulfanyl)benzenecarboximidamide (CID 107536991) is 2-bromo-3-fluoro-N'-hydroxy-4-(1,3-thiazol-2-ylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 2-bromo-3-fluoro-N'-hydroxy-4-(1,3-thiazol-2-ylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 2-bromo-3-fluoro-N'-hydroxy-4-(1,3-thiazol-2-ylsulfanyl)benzenecarboximidamide is N/C(=N/O)c1ccc(Sc2nccs2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-N'-hydroxy-4-(1,3-thiazol-2-ylsulfanyl)benzenecarboximidamide?
The InChIKey is LOXKMGWIAQYYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFN3OS2/c11-7-5(9(13)15-16)1-2-6(8(7)12)18-10-14-3-4-17-10/h1-4,16H,(H2,13,15).
What are the key properties of 2-bromo-3-fluoro-N'-hydroxy-4-(1,3-thiazol-2-ylsulfanyl)benzenecarboximidamide?
2-bromo-3-fluoro-N'-hydroxy-4-(1,3-thiazol-2-ylsulfanyl)benzenecarboximidamide has a molecular weight of 348.22 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-N'-hydroxy-4-(1,3-thiazol-2-ylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 107536991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).