5-[(4-fluorophenyl)sulfanylmethyl]-N,3-dihydroxy-4-(hydroxymethyl)pyridine-2-carboxamide

C14H13FN2O4S — CID 127038895

IUPAC5-[(4-fluorophenyl)sulfanylmethyl]-N,3-dihydroxy-4-(hydroxymethyl)pyridine-2-carboxamide
SMILESO=C(NO)c1ncc(CSc2ccc(F)cc2)c(CO)c1O
InChIInChI=1S/C14H13FN2O4S/c15-9-1-3-10(4-2-9)22-7-8-5-16-12(14(20)17-21)13(19)11(8)6-18/h1-5,18-19,21H,6-7H2,(H,17,20)
InChIKeyVFILGJBVKNCVCR-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.83
Rot. Bonds5

About 5-[(4-fluorophenyl)sulfanylmethyl]-N,3-dihydroxy-4-(hydroxymethyl)pyridine-2-carboxamide

5-[(4-fluorophenyl)sulfanylmethyl]-N,3-dihydroxy-4-(hydroxymethyl)pyridine-2-carboxamide (PubChem CID 127038895) has the molecular formula C14H13FN2O4S and a molecular weight of 324.33 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)sulfanylmethyl]-N,3-dihydroxy-4-(hydroxymethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(4-fluorophenyl)sulfanylmethyl]-N,3-dihydroxy-4-(hydroxymethyl)pyridine-2-carboxamide
PubChem CID127038895
Molecular FormulaC14H13FN2O4S
Molecular Weight324.33 g/mol
Exact Mass324.06
IUPAC Name5-[(4-fluorophenyl)sulfanylmethyl]-N,3-dihydroxy-4-(hydroxymethyl)pyridine-2-carboxamide
SMILESO=C(NO)c1ncc(CSc2ccc(F)cc2)c(CO)c1O
InChIInChI=1S/C14H13FN2O4S/c15-9-1-3-10(4-2-9)22-7-8-5-16-12(14(20)17-21)13(19)11(8)6-18/h1-5,18-19,21H,6-7H2,(H,17,20)
InChIKeyVFILGJBVKNCVCR-UHFFFAOYSA-N
XLogP1.83
TPSA102.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)sulfanylmethyl]-N,3-dihydroxy-4-(hydroxymethyl)pyridine-2-carboxamide?
The IUPAC name of 5-[(4-fluorophenyl)sulfanylmethyl]-N,3-dihydroxy-4-(hydroxymethyl)pyridine-2-carboxamide (CID 127038895) is 5-[(4-fluorophenyl)sulfanylmethyl]-N,3-dihydroxy-4-(hydroxymethyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[(4-fluorophenyl)sulfanylmethyl]-N,3-dihydroxy-4-(hydroxymethyl)pyridine-2-carboxamide?
The canonical SMILES for 5-[(4-fluorophenyl)sulfanylmethyl]-N,3-dihydroxy-4-(hydroxymethyl)pyridine-2-carboxamide is O=C(NO)c1ncc(CSc2ccc(F)cc2)c(CO)c1O.
What is the InChIKey of 5-[(4-fluorophenyl)sulfanylmethyl]-N,3-dihydroxy-4-(hydroxymethyl)pyridine-2-carboxamide?
The InChIKey is VFILGJBVKNCVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4S/c15-9-1-3-10(4-2-9)22-7-8-5-16-12(14(20)17-21)13(19)11(8)6-18/h1-5,18-19,21H,6-7H2,(H,17,20).
What are the key properties of 5-[(4-fluorophenyl)sulfanylmethyl]-N,3-dihydroxy-4-(hydroxymethyl)pyridine-2-carboxamide?
5-[(4-fluorophenyl)sulfanylmethyl]-N,3-dihydroxy-4-(hydroxymethyl)pyridine-2-carboxamide has a molecular weight of 324.33 g/mol, XLogP of 1.83, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)sulfanylmethyl]-N,3-dihydroxy-4-(hydroxymethyl)pyridine-2-carboxamide is sourced from PubChem (CID 127038895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).