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

C12H14N2O3S — CID 135441821

IUPAC5,5-bis(hydroxymethyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1cccc(/N=C2\NC(=O)C(CO)(CO)S2)c1
InChIInChI=1S/C12H14N2O3S/c1-8-3-2-4-9(5-8)13-11-14-10(17)12(6-15,7-16)18-11/h2-5,15-16H,6-7H2,1H3,(H,13,14,17)
InChIKeyVSQAGMMFXYTRTR-UHFFFAOYSA-N
MW266.32 g/mol
LogP0.57
Rot. Bonds3

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

5,5-bis(hydroxymethyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135441821) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 5,5-bis(hydroxymethyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5,5-bis(hydroxymethyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135441821
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name5,5-bis(hydroxymethyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1cccc(/N=C2\NC(=O)C(CO)(CO)S2)c1
InChIInChI=1S/C12H14N2O3S/c1-8-3-2-4-9(5-8)13-11-14-10(17)12(6-15,7-16)18-11/h2-5,15-16H,6-7H2,1H3,(H,13,14,17)
InChIKeyVSQAGMMFXYTRTR-UHFFFAOYSA-N
XLogP0.57
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 5,5-bis(hydroxymethyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one (CID 135441821) is 5,5-bis(hydroxymethyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5,5-bis(hydroxymethyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5,5-bis(hydroxymethyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1cccc(/N=C2\NC(=O)C(CO)(CO)S2)c1.
What is the InChIKey of 5,5-bis(hydroxymethyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is VSQAGMMFXYTRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-8-3-2-4-9(5-8)13-11-14-10(17)12(6-15,7-16)18-11/h2-5,15-16H,6-7H2,1H3,(H,13,14,17).
What are the key properties of 5,5-bis(hydroxymethyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
5,5-bis(hydroxymethyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 266.32 g/mol, XLogP of 0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(hydroxymethyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135441821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).