5-[(3,4-dihydroxyphenyl)methyl]-1,3-thiazolidine-2,4-dione

C10H9NO4S — CID 3061687

IUPAC5-[(3,4-dihydroxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(O)c(O)c2)S1
InChIInChI=1S/C10H9NO4S/c12-6-2-1-5(3-7(6)13)4-8-9(14)11-10(15)16-8/h1-3,8,12-13H,4H2,(H,11,14,15)
InChIKeyBDVGWQVSMPATBP-UHFFFAOYSA-N
MW239.25 g/mol
LogP0.99
Rot. Bonds2

About 5-[(3,4-dihydroxyphenyl)methyl]-1,3-thiazolidine-2,4-dione

5-[(3,4-dihydroxyphenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 3061687) has the molecular formula C10H9NO4S and a molecular weight of 239.25 g/mol. Its IUPAC name is 5-[(3,4-dihydroxyphenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(3,4-dihydroxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID3061687
Molecular FormulaC10H9NO4S
Molecular Weight239.25 g/mol
Exact Mass239.03
IUPAC Name5-[(3,4-dihydroxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(O)c(O)c2)S1
InChIInChI=1S/C10H9NO4S/c12-6-2-1-5(3-7(6)13)4-8-9(14)11-10(15)16-8/h1-3,8,12-13H,4H2,(H,11,14,15)
InChIKeyBDVGWQVSMPATBP-UHFFFAOYSA-N
XLogP0.99
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dihydroxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(3,4-dihydroxyphenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 3061687) is 5-[(3,4-dihydroxyphenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(3,4-dihydroxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(3,4-dihydroxyphenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(O)c(O)c2)S1.
What is the InChIKey of 5-[(3,4-dihydroxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is BDVGWQVSMPATBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4S/c12-6-2-1-5(3-7(6)13)4-8-9(14)11-10(15)16-8/h1-3,8,12-13H,4H2,(H,11,14,15).
What are the key properties of 5-[(3,4-dihydroxyphenyl)methyl]-1,3-thiazolidine-2,4-dione?
5-[(3,4-dihydroxyphenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 239.25 g/mol, XLogP of 0.99, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dihydroxyphenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3061687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).