5-[4-hydroxy-3-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]-2,2-dimethylpentanoic acid

C15H24N2O6S — CID 175258132

IUPAC5-[4-hydroxy-3-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCc1ccc(O)c(N2CC(O)NS2(O)O)c1)C(=O)O
InChIInChI=1S/C15H24N2O6S/c1-15(2,14(20)21)7-3-4-10-5-6-12(18)11(8-10)17-9-13(19)16-24(17,22)23/h5-6,8,13,16,18-19,22-23H,3-4,7,9H2,1-2H3,(H,20,21)
InChIKeyZMYNGDHCKHXLTJ-UHFFFAOYSA-N
MW360.43 g/mol
LogP2.13
Rot. Bonds6

About 5-[4-hydroxy-3-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]-2,2-dimethylpentanoic acid

5-[4-hydroxy-3-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]-2,2-dimethylpentanoic acid (PubChem CID 175258132) has the molecular formula C15H24N2O6S and a molecular weight of 360.43 g/mol. Its IUPAC name is 5-[4-hydroxy-3-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[4-hydroxy-3-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]-2,2-dimethylpentanoic acid
PubChem CID175258132
Molecular FormulaC15H24N2O6S
Molecular Weight360.43 g/mol
Exact Mass360.14
IUPAC Name5-[4-hydroxy-3-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCc1ccc(O)c(N2CC(O)NS2(O)O)c1)C(=O)O
InChIInChI=1S/C15H24N2O6S/c1-15(2,14(20)21)7-3-4-10-5-6-12(18)11(8-10)17-9-13(19)16-24(17,22)23/h5-6,8,13,16,18-19,22-23H,3-4,7,9H2,1-2H3,(H,20,21)
InChIKeyZMYNGDHCKHXLTJ-UHFFFAOYSA-N
XLogP2.13
TPSA133.49 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.43
LogP ≤ 52.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-hydroxy-3-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]-2,2-dimethylpentanoic acid?
The IUPAC name of 5-[4-hydroxy-3-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]-2,2-dimethylpentanoic acid (CID 175258132) is 5-[4-hydroxy-3-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-[4-hydroxy-3-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-[4-hydroxy-3-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]-2,2-dimethylpentanoic acid is CC(C)(CCCc1ccc(O)c(N2CC(O)NS2(O)O)c1)C(=O)O.
What is the InChIKey of 5-[4-hydroxy-3-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]-2,2-dimethylpentanoic acid?
The InChIKey is ZMYNGDHCKHXLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O6S/c1-15(2,14(20)21)7-3-4-10-5-6-12(18)11(8-10)17-9-13(19)16-24(17,22)23/h5-6,8,13,16,18-19,22-23H,3-4,7,9H2,1-2H3,(H,20,21).
What are the key properties of 5-[4-hydroxy-3-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]-2,2-dimethylpentanoic acid?
5-[4-hydroxy-3-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]-2,2-dimethylpentanoic acid has a molecular weight of 360.43 g/mol, XLogP of 2.13, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-hydroxy-3-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 175258132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).