4-(2,5-difluoro-4-hydroxyphenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxythiophene-2-carboximidamide

C16H13F2N3O3S — CID 56839326

IUPAC4-(2,5-difluoro-4-hydroxyphenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxythiophene-2-carboximidamide
SMILESCc1noc(C)c1-c1c(-c2cc(F)c(O)cc2F)csc1/C(N)=N/O
InChIInChI=1S/C16H13F2N3O3S/c1-6-13(7(2)24-21-6)14-9(5-25-15(14)16(19)20-23)8-3-11(18)12(22)4-10(8)17/h3-5,22-23H,1-2H3,(H2,19,20)
InChIKeyRLNXHLNXTBUQCX-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.77
Rot. Bonds3

About 4-(2,5-difluoro-4-hydroxyphenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxythiophene-2-carboximidamide

4-(2,5-difluoro-4-hydroxyphenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxythiophene-2-carboximidamide (PubChem CID 56839326) has the molecular formula C16H13F2N3O3S and a molecular weight of 365.36 g/mol. Its IUPAC name is 4-(2,5-difluoro-4-hydroxyphenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxythiophene-2-carboximidamide.

Molecular Properties

Compound Name4-(2,5-difluoro-4-hydroxyphenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxythiophene-2-carboximidamide
PubChem CID56839326
Molecular FormulaC16H13F2N3O3S
Molecular Weight365.36 g/mol
Exact Mass365.06
IUPAC Name4-(2,5-difluoro-4-hydroxyphenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxythiophene-2-carboximidamide
SMILESCc1noc(C)c1-c1c(-c2cc(F)c(O)cc2F)csc1/C(N)=N/O
InChIInChI=1S/C16H13F2N3O3S/c1-6-13(7(2)24-21-6)14-9(5-25-15(14)16(19)20-23)8-3-11(18)12(22)4-10(8)17/h3-5,22-23H,1-2H3,(H2,19,20)
InChIKeyRLNXHLNXTBUQCX-UHFFFAOYSA-N
XLogP3.77
TPSA104.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(3-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide
CID 87275151
3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-1-methylpyrrole-2-carboximidamide
CID 87274907
4-(3,5-dimethyl-1,2-oxazol-4-yl)-3-fluorophenol
CID 53219249
2-(3,5-dimethyl-1,2-oxazol-4-yl)-4,7-difluoro-N'-hydroxy-1-(4-hydroxyphenyl)indole-3-carboximidamide
CID 91199984
2-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(2-fluoro-4-hydroxyphenyl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide
CID 77141480
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-ethyl-4-[(Z)-hydroxyiminomethyl]pyrazol-1-yl]-2,5-difluorophenol
CID 138556700
4-(3,5-dimethyl-1,2-oxazol-4-yl)benzene-1,2-diol
CID 138961435
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4-(4-hydroxyphenyl)-1-methyl-5-(trifluoromethyl)pyrrole-2-carboximidamide
CID 51347348
5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenol
CID 53218794
4-(2,6-difluoro-4-methylphenyl)-2,5-difluorophenol
CID 153104252
3-(2,3-difluoro-4-hydroxyphenyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxy-4,5,6,7-tetrahydroindole-1-carboximidamide
CID 66558795
4-(3,4-difluorophenyl)-3,5-dimethyl-1,2-oxazole
CID 90732795

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluoro-4-hydroxyphenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxythiophene-2-carboximidamide?
The IUPAC name of 4-(2,5-difluoro-4-hydroxyphenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxythiophene-2-carboximidamide (CID 56839326) is 4-(2,5-difluoro-4-hydroxyphenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxythiophene-2-carboximidamide.
What is the SMILES notation for 4-(2,5-difluoro-4-hydroxyphenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxythiophene-2-carboximidamide?
The canonical SMILES for 4-(2,5-difluoro-4-hydroxyphenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxythiophene-2-carboximidamide is Cc1noc(C)c1-c1c(-c2cc(F)c(O)cc2F)csc1/C(N)=N/O.
What is the InChIKey of 4-(2,5-difluoro-4-hydroxyphenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxythiophene-2-carboximidamide?
The InChIKey is RLNXHLNXTBUQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O3S/c1-6-13(7(2)24-21-6)14-9(5-25-15(14)16(19)20-23)8-3-11(18)12(22)4-10(8)17/h3-5,22-23H,1-2H3,(H2,19,20).
What are the key properties of 4-(2,5-difluoro-4-hydroxyphenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxythiophene-2-carboximidamide?
4-(2,5-difluoro-4-hydroxyphenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxythiophene-2-carboximidamide has a molecular weight of 365.36 g/mol, XLogP of 3.77, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluoro-4-hydroxyphenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N'-hydroxythiophene-2-carboximidamide is sourced from PubChem (CID 56839326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).