5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,2-dimethylpentanoic acid

C19H22N2O6S — CID 66750756

IUPAC5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)cc2c1)C(=O)O
InChIInChI=1S/C19H22N2O6S/c1-19(2,18(24)25)7-3-4-12-5-6-13-10-16(22)15(9-14(13)8-12)21-11-17(23)20-28(21,26)27/h5-6,8-10,22H,3-4,7,11H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyODJDBCMBLUOXBM-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.16
Rot. Bonds6

About 5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,2-dimethylpentanoic acid

5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,2-dimethylpentanoic acid (PubChem CID 66750756) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is 5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,2-dimethylpentanoic acid
PubChem CID66750756
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)cc2c1)C(=O)O
InChIInChI=1S/C19H22N2O6S/c1-19(2,18(24)25)7-3-4-12-5-6-13-10-16(22)15(9-14(13)8-12)21-11-17(23)20-28(21,26)27/h5-6,8-10,22H,3-4,7,11H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyODJDBCMBLUOXBM-UHFFFAOYSA-N
XLogP2.16
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,2-dimethylpentanoic acid?
The IUPAC name of 5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,2-dimethylpentanoic acid (CID 66750756) is 5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,2-dimethylpentanoic acid is CC(C)(CCCc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)cc2c1)C(=O)O.
What is the InChIKey of 5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,2-dimethylpentanoic acid?
The InChIKey is ODJDBCMBLUOXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-19(2,18(24)25)7-3-4-12-5-6-13-10-16(22)15(9-14(13)8-12)21-11-17(23)20-28(21,26)27/h5-6,8-10,22H,3-4,7,11H2,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,2-dimethylpentanoic acid?
5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,2-dimethylpentanoic acid has a molecular weight of 406.46 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-hydroxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 66750756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).