5,5-bis(hydroxymethyl)-2-(3-hydroxyphenyl)imino-1,3-thiazolidin-4-one

C11H12N2O4S — CID 135455919

IUPAC5,5-bis(hydroxymethyl)-2-(3-hydroxyphenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2cccc(O)c2)SC1(CO)CO
InChIInChI=1S/C11H12N2O4S/c14-5-11(6-15)9(17)13-10(18-11)12-7-2-1-3-8(16)4-7/h1-4,14-16H,5-6H2,(H,12,13,17)
InChIKeyIQQOUTSCORFYBZ-UHFFFAOYSA-N
MW268.29 g/mol
LogP-0.03
Rot. Bonds3

About 5,5-bis(hydroxymethyl)-2-(3-hydroxyphenyl)imino-1,3-thiazolidin-4-one

5,5-bis(hydroxymethyl)-2-(3-hydroxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135455919) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 5,5-bis(hydroxymethyl)-2-(3-hydroxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5,5-bis(hydroxymethyl)-2-(3-hydroxyphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135455919
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name5,5-bis(hydroxymethyl)-2-(3-hydroxyphenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2cccc(O)c2)SC1(CO)CO
InChIInChI=1S/C11H12N2O4S/c14-5-11(6-15)9(17)13-10(18-11)12-7-2-1-3-8(16)4-7/h1-4,14-16H,5-6H2,(H,12,13,17)
InChIKeyIQQOUTSCORFYBZ-UHFFFAOYSA-N
XLogP-0.03
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis(hydroxymethyl)-2-(3-hydroxyphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 5,5-bis(hydroxymethyl)-2-(3-hydroxyphenyl)imino-1,3-thiazolidin-4-one (CID 135455919) is 5,5-bis(hydroxymethyl)-2-(3-hydroxyphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5,5-bis(hydroxymethyl)-2-(3-hydroxyphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5,5-bis(hydroxymethyl)-2-(3-hydroxyphenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N\c2cccc(O)c2)SC1(CO)CO.
What is the InChIKey of 5,5-bis(hydroxymethyl)-2-(3-hydroxyphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is IQQOUTSCORFYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c14-5-11(6-15)9(17)13-10(18-11)12-7-2-1-3-8(16)4-7/h1-4,14-16H,5-6H2,(H,12,13,17).
What are the key properties of 5,5-bis(hydroxymethyl)-2-(3-hydroxyphenyl)imino-1,3-thiazolidin-4-one?
5,5-bis(hydroxymethyl)-2-(3-hydroxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 268.29 g/mol, XLogP of -0.03, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(hydroxymethyl)-2-(3-hydroxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135455919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).