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

C13H14N2O4S — CID 135450725

IUPAC2-(4-acetylphenyl)imino-5,5-bis(hydroxymethyl)-1,3-thiazolidin-4-one
SMILESCC(=O)c1ccc(/N=C2\NC(=O)C(CO)(CO)S2)cc1
InChIInChI=1S/C13H14N2O4S/c1-8(18)9-2-4-10(5-3-9)14-12-15-11(19)13(6-16,7-17)20-12/h2-5,16-17H,6-7H2,1H3,(H,14,15,19)
InChIKeyOFQIZUFJNANCGV-UHFFFAOYSA-N
MW294.33 g/mol
LogP0.46
Rot. Bonds4

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

2-(4-acetylphenyl)imino-5,5-bis(hydroxymethyl)-1,3-thiazolidin-4-one (PubChem CID 135450725) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-(4-acetylphenyl)imino-5,5-bis(hydroxymethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(4-acetylphenyl)imino-5,5-bis(hydroxymethyl)-1,3-thiazolidin-4-one
PubChem CID135450725
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name2-(4-acetylphenyl)imino-5,5-bis(hydroxymethyl)-1,3-thiazolidin-4-one
SMILESCC(=O)c1ccc(/N=C2\NC(=O)C(CO)(CO)S2)cc1
InChIInChI=1S/C13H14N2O4S/c1-8(18)9-2-4-10(5-3-9)14-12-15-11(19)13(6-16,7-17)20-12/h2-5,16-17H,6-7H2,1H3,(H,14,15,19)
InChIKeyOFQIZUFJNANCGV-UHFFFAOYSA-N
XLogP0.46
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 135441821
CID 135441821
CID 135443216
CID 135443216
CID 135465254
CID 135465254
CID 135487925
CID 135487925
CID 135449591
CID 135449591
CID 135402386
CID 135402386
CID 135443215
CID 135443215
CID 135523656
CID 135523656
CID 135523657
CID 135523657
CID 135766031
CID 135766031
CID 135766032
CID 135766032
CID 135766033
CID 135766033

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenyl)imino-5,5-bis(hydroxymethyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-(4-acetylphenyl)imino-5,5-bis(hydroxymethyl)-1,3-thiazolidin-4-one (CID 135450725) is 2-(4-acetylphenyl)imino-5,5-bis(hydroxymethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(4-acetylphenyl)imino-5,5-bis(hydroxymethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(4-acetylphenyl)imino-5,5-bis(hydroxymethyl)-1,3-thiazolidin-4-one is CC(=O)c1ccc(/N=C2\NC(=O)C(CO)(CO)S2)cc1.
What is the InChIKey of 2-(4-acetylphenyl)imino-5,5-bis(hydroxymethyl)-1,3-thiazolidin-4-one?
The InChIKey is OFQIZUFJNANCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-8(18)9-2-4-10(5-3-9)14-12-15-11(19)13(6-16,7-17)20-12/h2-5,16-17H,6-7H2,1H3,(H,14,15,19).
What are the key properties of 2-(4-acetylphenyl)imino-5,5-bis(hydroxymethyl)-1,3-thiazolidin-4-one?
2-(4-acetylphenyl)imino-5,5-bis(hydroxymethyl)-1,3-thiazolidin-4-one has a molecular weight of 294.33 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenyl)imino-5,5-bis(hydroxymethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135450725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).