2-(1,1-dihydroxyethylamino)-1-(1,3-thiazol-2-yl)propan-1-one

C8H12N2O3S — CID 140598896

IUPAC2-(1,1-dihydroxyethylamino)-1-(1,3-thiazol-2-yl)propan-1-one
SMILESCC(NC(C)(O)O)C(=O)c1nccs1
InChIInChI=1S/C8H12N2O3S/c1-5(10-8(2,12)13)6(11)7-9-3-4-14-7/h3-5,10,12-13H,1-2H3
InChIKeyCKEHAHZSKSSJPJ-UHFFFAOYSA-N
MW216.26 g/mol
LogP-0.04
Rot. Bonds4

About 2-(1,1-dihydroxyethylamino)-1-(1,3-thiazol-2-yl)propan-1-one

2-(1,1-dihydroxyethylamino)-1-(1,3-thiazol-2-yl)propan-1-one (PubChem CID 140598896) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 2-(1,1-dihydroxyethylamino)-1-(1,3-thiazol-2-yl)propan-1-one.

Molecular Properties

Compound Name2-(1,1-dihydroxyethylamino)-1-(1,3-thiazol-2-yl)propan-1-one
PubChem CID140598896
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name2-(1,1-dihydroxyethylamino)-1-(1,3-thiazol-2-yl)propan-1-one
SMILESCC(NC(C)(O)O)C(=O)c1nccs1
InChIInChI=1S/C8H12N2O3S/c1-5(10-8(2,12)13)6(11)7-9-3-4-14-7/h3-5,10,12-13H,1-2H3
InChIKeyCKEHAHZSKSSJPJ-UHFFFAOYSA-N
XLogP-0.04
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

beta-(2-Thiazolyl)-DL-alanine
CID 4684973
3-[2-Hydroxyethyl(propan-2-yl)amino]-1-(1,3-thiazol-2-yl)propan-1-one
CID 46232202
2-Amino-1-(1,3-thiazol-2-yl)ethan-1-one hydrochloride
CID 69588562
(2S)-2-amino-4-(methylsulfanyl)-1-(1,3-thiazol-2-yl)butan-1-one
CID 23644717
2-Amino-4-methylsulfanyl-1-(1,3-thiazol-2-yl)butan-1-one
CID 10059183
Ethanone, 2-amino-1-(2-thiazolyl)-
CID 45121815
Pyrrolidin-2-yl 1,3-thiazol-2-yl ketone
CID 43817802
3-Amino-1-(1,3-thiazol-2-yl)propan-1-one;dihydrochloride
CID 177800876
(2S)-2-amino-3-(1,3-thiazol-2-yl)propanoic acid
CID 7017952
(O-methylseryl)thiazole
CID 129862400
3-(Dimethylamino)-1-(1,3-thiazol-2-yl)propan-1-one
CID 214600
(2R)-2-amino-3-(1,3-thiazol-2-yl)propanoic acid
CID 7408072

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dihydroxyethylamino)-1-(1,3-thiazol-2-yl)propan-1-one?
The IUPAC name of 2-(1,1-dihydroxyethylamino)-1-(1,3-thiazol-2-yl)propan-1-one (CID 140598896) is 2-(1,1-dihydroxyethylamino)-1-(1,3-thiazol-2-yl)propan-1-one.
What is the SMILES notation for 2-(1,1-dihydroxyethylamino)-1-(1,3-thiazol-2-yl)propan-1-one?
The canonical SMILES for 2-(1,1-dihydroxyethylamino)-1-(1,3-thiazol-2-yl)propan-1-one is CC(NC(C)(O)O)C(=O)c1nccs1.
What is the InChIKey of 2-(1,1-dihydroxyethylamino)-1-(1,3-thiazol-2-yl)propan-1-one?
The InChIKey is CKEHAHZSKSSJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-5(10-8(2,12)13)6(11)7-9-3-4-14-7/h3-5,10,12-13H,1-2H3.
What are the key properties of 2-(1,1-dihydroxyethylamino)-1-(1,3-thiazol-2-yl)propan-1-one?
2-(1,1-dihydroxyethylamino)-1-(1,3-thiazol-2-yl)propan-1-one has a molecular weight of 216.26 g/mol, XLogP of -0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dihydroxyethylamino)-1-(1,3-thiazol-2-yl)propan-1-one is sourced from PubChem (CID 140598896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).