ethyl 2-(2-cyano-1,2-dihydroxyethyl)-4-methyl-1,3-thiazole-5-carboxylate

C10H12N2O4S — CID 171870897

IUPACethyl 2-(2-cyano-1,2-dihydroxyethyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C(O)C(O)C#N)nc1C
InChIInChI=1S/C10H12N2O4S/c1-3-16-10(15)8-5(2)12-9(17-8)7(14)6(13)4-11/h6-7,13-14H,3H2,1-2H3
InChIKeyOFECHCNKBKINNC-UHFFFAOYSA-N
MW256.28 g/mol
LogP0.55
Rot. Bonds4

About ethyl 2-(2-cyano-1,2-dihydroxyethyl)-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-(2-cyano-1,2-dihydroxyethyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 171870897) has the molecular formula C10H12N2O4S and a molecular weight of 256.28 g/mol. Its IUPAC name is ethyl 2-(2-cyano-1,2-dihydroxyethyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-cyano-1,2-dihydroxyethyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID171870897
Molecular FormulaC10H12N2O4S
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Nameethyl 2-(2-cyano-1,2-dihydroxyethyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C(O)C(O)C#N)nc1C
InChIInChI=1S/C10H12N2O4S/c1-3-16-10(15)8-5(2)12-9(17-8)7(14)6(13)4-11/h6-7,13-14H,3H2,1-2H3
InChIKeyOFECHCNKBKINNC-UHFFFAOYSA-N
XLogP0.55
TPSA103.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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 2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 15642023
ethyl 4-methyl-2-[(1R)-1-[(3-methylfuran-2-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxylate
CID 97100260
ethyl 4-methyl-2-propyl-1,3-thiazole-5-carboxylate
CID 70144784
ethyl 2-(ethoxycarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 897799
ethyl 2-(3-hydroxyprop-1-ynyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 169485495
ethyl 4-methyl-2-[1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate
CID 71921096
ethyl 4-methyl-2-[(1S)-1-(3-phenylprop-2-ynoylamino)ethyl]-1,3-thiazole-5-carboxylate
CID 97100257
ethyl 4-methyl-2-(2-methylpropanoylamino)-1,3-thiazole-5-carboxylate
CID 3663745
ethyl 2-(methanesulfonamido)-4-methyl-1,3-thiazole-5-carboxylate
CID 2989996
ethyl 4-methyl-2-(3-oxoprop-1-enyl)-1,3-thiazole-5-carboxylate
CID 169459614

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyano-1,2-dihydroxyethyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(2-cyano-1,2-dihydroxyethyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 171870897) is ethyl 2-(2-cyano-1,2-dihydroxyethyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-cyano-1,2-dihydroxyethyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(2-cyano-1,2-dihydroxyethyl)-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(C(O)C(O)C#N)nc1C.
What is the InChIKey of ethyl 2-(2-cyano-1,2-dihydroxyethyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is OFECHCNKBKINNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S/c1-3-16-10(15)8-5(2)12-9(17-8)7(14)6(13)4-11/h6-7,13-14H,3H2,1-2H3.
What are the key properties of ethyl 2-(2-cyano-1,2-dihydroxyethyl)-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-(2-cyano-1,2-dihydroxyethyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 256.28 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyano-1,2-dihydroxyethyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 171870897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).