2-phenyl-2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)acetic acid

C10H14N2O5S — CID 174485337

IUPAC2-phenyl-2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)acetic acid
SMILESO=C(O)C(c1ccccc1)N1CC(O)NS1(O)O
InChIInChI=1S/C10H14N2O5S/c13-8-6-12(18(16,17)11-8)9(10(14)15)7-4-2-1-3-5-7/h1-5,8-9,11,13,16-17H,6H2,(H,14,15)
InChIKeyKZBFYCUTBMBPLL-UHFFFAOYSA-N
MW274.30 g/mol
LogP0.62
Rot. Bonds3

About 2-phenyl-2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)acetic acid

2-phenyl-2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)acetic acid (PubChem CID 174485337) has the molecular formula C10H14N2O5S and a molecular weight of 274.30 g/mol. Its IUPAC name is 2-phenyl-2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)acetic acid.

Molecular Properties

Compound Name2-phenyl-2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)acetic acid
PubChem CID174485337
Molecular FormulaC10H14N2O5S
Molecular Weight274.30 g/mol
Exact Mass274.06
IUPAC Name2-phenyl-2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)acetic acid
SMILESO=C(O)C(c1ccccc1)N1CC(O)NS1(O)O
InChIInChI=1S/C10H14N2O5S/c13-8-6-12(18(16,17)11-8)9(10(14)15)7-4-2-1-3-5-7/h1-5,8-9,11,13,16-17H,6H2,(H,14,15)
InChIKeyKZBFYCUTBMBPLL-UHFFFAOYSA-N
XLogP0.62
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 ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)acetic acid?
The IUPAC name of 2-phenyl-2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)acetic acid (CID 174485337) is 2-phenyl-2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)acetic acid.
What is the SMILES notation for 2-phenyl-2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)acetic acid?
The canonical SMILES for 2-phenyl-2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)acetic acid is O=C(O)C(c1ccccc1)N1CC(O)NS1(O)O.
What is the InChIKey of 2-phenyl-2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)acetic acid?
The InChIKey is KZBFYCUTBMBPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5S/c13-8-6-12(18(16,17)11-8)9(10(14)15)7-4-2-1-3-5-7/h1-5,8-9,11,13,16-17H,6H2,(H,14,15).
What are the key properties of 2-phenyl-2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)acetic acid?
2-phenyl-2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)acetic acid has a molecular weight of 274.30 g/mol, XLogP of 0.62, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)acetic acid is sourced from PubChem (CID 174485337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).