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

C11H12N2O3S — CID 135445028

IUPAC5,5-bis(hydroxymethyl)-2-phenylimino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2ccccc2)SC1(CO)CO
InChIInChI=1S/C11H12N2O3S/c14-6-11(7-15)9(16)13-10(17-11)12-8-4-2-1-3-5-8/h1-5,14-15H,6-7H2,(H,12,13,16)
InChIKeyTYGQTSVOROYVOV-UHFFFAOYSA-N
MW252.29 g/mol
LogP0.26
Rot. Bonds3

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

5,5-bis(hydroxymethyl)-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 135445028) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 5,5-bis(hydroxymethyl)-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5,5-bis(hydroxymethyl)-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID135445028
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name5,5-bis(hydroxymethyl)-2-phenylimino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N\c2ccccc2)SC1(CO)CO
InChIInChI=1S/C11H12N2O3S/c14-6-11(7-15)9(16)13-10(17-11)12-8-4-2-1-3-5-8/h1-5,14-15H,6-7H2,(H,12,13,16)
InChIKeyTYGQTSVOROYVOV-UHFFFAOYSA-N
XLogP0.26
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 50.26
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-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5,5-bis(hydroxymethyl)-2-phenylimino-1,3-thiazolidin-4-one (CID 135445028) is 5,5-bis(hydroxymethyl)-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5,5-bis(hydroxymethyl)-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5,5-bis(hydroxymethyl)-2-phenylimino-1,3-thiazolidin-4-one is O=C1N/C(=N\c2ccccc2)SC1(CO)CO.
What is the InChIKey of 5,5-bis(hydroxymethyl)-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is TYGQTSVOROYVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c14-6-11(7-15)9(16)13-10(17-11)12-8-4-2-1-3-5-8/h1-5,14-15H,6-7H2,(H,12,13,16).
What are the key properties of 5,5-bis(hydroxymethyl)-2-phenylimino-1,3-thiazolidin-4-one?
5,5-bis(hydroxymethyl)-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 252.29 g/mol, XLogP of 0.26, 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-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135445028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).