1-[4-(1-hydroxyethenyl)-2-methyl-4,5-dihydro-1,3-thiazol-5-yl]propan-1-one

C9H13NO2S — CID 163902709

IUPAC1-[4-(1-hydroxyethenyl)-2-methyl-4,5-dihydro-1,3-thiazol-5-yl]propan-1-one
SMILESC=C(O)C1N=C(C)SC1C(=O)CC
InChIInChI=1S/C9H13NO2S/c1-4-7(12)9-8(5(2)11)10-6(3)13-9/h8-9,11H,2,4H2,1,3H3
InChIKeyQLGCUAWFASWYHU-UHFFFAOYSA-N
MW199.27 g/mol
LogP1.94
Rot. Bonds3

About 1-[4-(1-hydroxyethenyl)-2-methyl-4,5-dihydro-1,3-thiazol-5-yl]propan-1-one

1-[4-(1-hydroxyethenyl)-2-methyl-4,5-dihydro-1,3-thiazol-5-yl]propan-1-one (PubChem CID 163902709) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is 1-[4-(1-hydroxyethenyl)-2-methyl-4,5-dihydro-1,3-thiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(1-hydroxyethenyl)-2-methyl-4,5-dihydro-1,3-thiazol-5-yl]propan-1-one
PubChem CID163902709
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Name1-[4-(1-hydroxyethenyl)-2-methyl-4,5-dihydro-1,3-thiazol-5-yl]propan-1-one
SMILESC=C(O)C1N=C(C)SC1C(=O)CC
InChIInChI=1S/C9H13NO2S/c1-4-7(12)9-8(5(2)11)10-6(3)13-9/h8-9,11H,2,4H2,1,3H3
InChIKeyQLGCUAWFASWYHU-UHFFFAOYSA-N
XLogP1.94
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-5-chloro-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 89024766
hydrogen peroxide;pentan-3-one
CID 18361632
2-methylprop-1-ene;pentan-3-one
CID 174897916
2-(8-methyl-7-thia-9-azabicyclo[4.3.1]deca-2,4,8-trien-3-yl)acetic acid
CID 129171626
ethyl (4R,5R)-2-amino-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate
CID 93488827
ethene;propanoic acid
CID 158726825
2-oxobutylcarbamic acid
CID 87278919
4-but-1-en-2-ylbenzoic acid
CID 69283936
1,3-dimethyl-5-propanoyl-1,3-diazinane-2,4,6-trione
CID 74684234
5-propanoylcyclohexane-1,3-dione
CID 159256323
4-propanoylthiolane-3-carboxylic acid
CID 134192970
4-[(2-ethyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)carbamoyl]benzoic acid
CID 57101439

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-hydroxyethenyl)-2-methyl-4,5-dihydro-1,3-thiazol-5-yl]propan-1-one?
The IUPAC name of 1-[4-(1-hydroxyethenyl)-2-methyl-4,5-dihydro-1,3-thiazol-5-yl]propan-1-one (CID 163902709) is 1-[4-(1-hydroxyethenyl)-2-methyl-4,5-dihydro-1,3-thiazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[4-(1-hydroxyethenyl)-2-methyl-4,5-dihydro-1,3-thiazol-5-yl]propan-1-one?
The canonical SMILES for 1-[4-(1-hydroxyethenyl)-2-methyl-4,5-dihydro-1,3-thiazol-5-yl]propan-1-one is C=C(O)C1N=C(C)SC1C(=O)CC.
What is the InChIKey of 1-[4-(1-hydroxyethenyl)-2-methyl-4,5-dihydro-1,3-thiazol-5-yl]propan-1-one?
The InChIKey is QLGCUAWFASWYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-4-7(12)9-8(5(2)11)10-6(3)13-9/h8-9,11H,2,4H2,1,3H3.
What are the key properties of 1-[4-(1-hydroxyethenyl)-2-methyl-4,5-dihydro-1,3-thiazol-5-yl]propan-1-one?
1-[4-(1-hydroxyethenyl)-2-methyl-4,5-dihydro-1,3-thiazol-5-yl]propan-1-one has a molecular weight of 199.27 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-hydroxyethenyl)-2-methyl-4,5-dihydro-1,3-thiazol-5-yl]propan-1-one is sourced from PubChem (CID 163902709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).