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

C13H14N2O4S — CID 135449591

IUPAC2-(3-acetylphenyl)imino-5,5-bis(hydroxymethyl)-1,3-thiazolidin-4-one
SMILESCC(=O)c1cccc(/N=C2\NC(=O)C(CO)(CO)S2)c1
InChIInChI=1S/C13H14N2O4S/c1-8(18)9-3-2-4-10(5-9)14-12-15-11(19)13(6-16,7-17)20-12/h2-5,16-17H,6-7H2,1H3,(H,14,15,19)
InChIKeyFYXWJQDYABLKOY-UHFFFAOYSA-N
MW294.33 g/mol
LogP0.46
Rot. Bonds4

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

2-(3-acetylphenyl)imino-5,5-bis(hydroxymethyl)-1,3-thiazolidin-4-one (PubChem CID 135449591) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-(3-acetylphenyl)imino-5,5-bis(hydroxymethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(3-acetylphenyl)imino-5,5-bis(hydroxymethyl)-1,3-thiazolidin-4-one
PubChem CID135449591
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name2-(3-acetylphenyl)imino-5,5-bis(hydroxymethyl)-1,3-thiazolidin-4-one
SMILESCC(=O)c1cccc(/N=C2\NC(=O)C(CO)(CO)S2)c1
InChIInChI=1S/C13H14N2O4S/c1-8(18)9-3-2-4-10(5-9)14-12-15-11(19)13(6-16,7-17)20-12/h2-5,16-17H,6-7H2,1H3,(H,14,15,19)
InChIKeyFYXWJQDYABLKOY-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

3-(5,5-Bis-hydroxymethyl-4-oxo-4,5-dihydro-thiazol-2-ylamino)-benzoic acid
CID 135443214
2-[(4-acetylphenyl)amino]-5,5-bis(hydroxymethyl)-1,3-thiazol-4(5H)-one
CID 135450725
5,5-bis(hydroxymethyl)-2-[(3-methylphenyl)amino]-1,3-thiazol-4(5H)-one
CID 135441821
5,5-bis(hydroxymethyl)-2-[(4-methylphenyl)amino]-1,3-thiazol-4(5H)-one
CID 135465254
5,5-Bis-hydroxymethyl-2-o-tolylamino-thiazol-4-one
CID 135487925
2-[(3-acetylphenyl)amino]-1,3-thiazol-4(5H)-one
CID 135476892
3-[[5,5-Bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135443213
1-Acetyl-3-[(5-methyl-4-oxo(1,3-thiazolidin-2-ylidene))azamethyl]benzene
CID 135523654
1-Acetyl-3-[(5-ethyl-4-oxo(1,3-thiazolidin-2-ylidene))azamethyl]benzene
CID 135523655
(5R)-2-(3-acetylphenyl)imino-5-methyl-1,3-thiazolidin-4-one
CID 135766027
(5S)-2-(3-acetylphenyl)imino-5-methyl-1,3-thiazolidin-4-one
CID 135766028
(5R)-2-(3-acetylphenyl)imino-5-ethyl-1,3-thiazolidin-4-one
CID 135766029

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylphenyl)imino-5,5-bis(hydroxymethyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-(3-acetylphenyl)imino-5,5-bis(hydroxymethyl)-1,3-thiazolidin-4-one (CID 135449591) is 2-(3-acetylphenyl)imino-5,5-bis(hydroxymethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(3-acetylphenyl)imino-5,5-bis(hydroxymethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(3-acetylphenyl)imino-5,5-bis(hydroxymethyl)-1,3-thiazolidin-4-one is CC(=O)c1cccc(/N=C2\NC(=O)C(CO)(CO)S2)c1.
What is the InChIKey of 2-(3-acetylphenyl)imino-5,5-bis(hydroxymethyl)-1,3-thiazolidin-4-one?
The InChIKey is FYXWJQDYABLKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-8(18)9-3-2-4-10(5-9)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-(3-acetylphenyl)imino-5,5-bis(hydroxymethyl)-1,3-thiazolidin-4-one?
2-(3-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-(3-acetylphenyl)imino-5,5-bis(hydroxymethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135449591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).