ethyl 2-(3-hydroxyprop-1-ynyl)-4-methyl-1,3-thiazole-5-carboxylate

C10H11NO3S — CID 169485495

IUPACethyl 2-(3-hydroxyprop-1-ynyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C#CCO)nc1C
InChIInChI=1S/C10H11NO3S/c1-3-14-10(13)9-7(2)11-8(15-9)5-4-6-12/h12H,3,6H2,1-2H3
InChIKeyYOLWVMIMMBAUIT-UHFFFAOYSA-N
MW225.27 g/mol
LogP0.97
Rot. Bonds2

About ethyl 2-(3-hydroxyprop-1-ynyl)-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-(3-hydroxyprop-1-ynyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 169485495) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is ethyl 2-(3-hydroxyprop-1-ynyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-hydroxyprop-1-ynyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID169485495
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Nameethyl 2-(3-hydroxyprop-1-ynyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C#CCO)nc1C
InChIInChI=1S/C10H11NO3S/c1-3-14-10(13)9-7(2)11-8(15-9)5-4-6-12/h12H,3,6H2,1-2H3
InChIKeyYOLWVMIMMBAUIT-UHFFFAOYSA-N
XLogP0.97
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-ethynyl-1,3-thiazole-4,5-dicarboxylate
CID 86609815
ethyl 2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 15642023
ethyl 2-(ethoxycarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 897799
ethyl 4-methyl-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 3663745
ethyl 4-methyl-2-propyl-1,3-thiazole-5-carboxylate
CID 70144784
ethyl 2-(methanesulfonamido)-4-methyl-1,3-thiazole-5-carboxylate
CID 2989996
ethyl 2-(hydrazinecarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 86635202
ethyl 2-(1-aminoethyl)-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 146082192
ethyl 4-methyl-2-(3-methylbutan-2-yl)-1,3-thiazole-5-carboxylate
CID 142196617
ethyl 4-methyl-2-[4-(2-trimethylsilylethynyl)phenyl]-1,3-thiazole-5-carboxylate
CID 23563115
ethyl 2-(cyclohexanecarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 868821
ethyl 2-(4-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 136661905

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-hydroxyprop-1-ynyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(3-hydroxyprop-1-ynyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 169485495) is ethyl 2-(3-hydroxyprop-1-ynyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-hydroxyprop-1-ynyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3-hydroxyprop-1-ynyl)-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(C#CCO)nc1C.
What is the InChIKey of ethyl 2-(3-hydroxyprop-1-ynyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is YOLWVMIMMBAUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-3-14-10(13)9-7(2)11-8(15-9)5-4-6-12/h12H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(3-hydroxyprop-1-ynyl)-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-(3-hydroxyprop-1-ynyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 225.27 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-hydroxyprop-1-ynyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 169485495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).