4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoic acid

C10H14N2O5S — CID 69321702

IUPAC4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CC(O)NS2(O)O)cc1
InChIInChI=1S/C10H14N2O5S/c13-9-6-12(18(16,17)11-9)5-7-1-3-8(4-2-7)10(14)15/h1-4,9,11,13,16-17H,5-6H2,(H,14,15)
InChIKeyQSGJJMFHQVCYHO-UHFFFAOYSA-N
MW274.30 g/mol
LogP0.69
Rot. Bonds3

About 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoic acid

4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoic acid (PubChem CID 69321702) has the molecular formula C10H14N2O5S and a molecular weight of 274.30 g/mol. Its IUPAC name is 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoic acid
PubChem CID69321702
Molecular FormulaC10H14N2O5S
Molecular Weight274.30 g/mol
Exact Mass274.06
IUPAC Name4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CC(O)NS2(O)O)cc1
InChIInChI=1S/C10H14N2O5S/c13-9-6-12(18(16,17)11-9)5-7-1-3-8(4-2-7)10(14)15/h1-4,9,11,13,16-17H,5-6H2,(H,14,15)
InChIKeyQSGJJMFHQVCYHO-UHFFFAOYSA-N
XLogP0.69
TPSA113.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 50.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

1,1-dihydroxy-5-[(4-hydroxyphenyl)methyl]-1,2,5-thiadiazolidin-3-ol
CID 174472089
3-methylbutan-2-yl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate
CID 174472129
N-(3-methylbutyl)-4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzamide
CID 174472078
(4-butylphenyl)methyl 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoate
CID 174472081
4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 98533465
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid
CID 90269710
4-[(3,4-dihydroxypyrrolidin-1-yl)sulfonylmethyl]benzoic acid
CID 106668383
4-[(2,7-dioxoazepan-1-yl)methyl]benzoic acid
CID 43446723
4-[(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)methyl]benzoic acid
CID 115971503
4-[[(3R)-3-propan-2-ylpiperazin-1-yl]methyl]benzoic acid
CID 45073220
lithium;4-[(3-hydroxyazetidin-1-yl)methyl]benzoic acid;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydroxide
CID 158788671

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoic acid?
The IUPAC name of 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoic acid (CID 69321702) is 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoic acid is O=C(O)c1ccc(CN2CC(O)NS2(O)O)cc1.
What is the InChIKey of 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoic acid?
The InChIKey is QSGJJMFHQVCYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5S/c13-9-6-12(18(16,17)11-9)5-7-1-3-8(4-2-7)10(14)15/h1-4,9,11,13,16-17H,5-6H2,(H,14,15).
What are the key properties of 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoic acid?
4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoic acid has a molecular weight of 274.30 g/mol, XLogP of 0.69, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)methyl]benzoic acid is sourced from PubChem (CID 69321702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).