ethyl 2-[(E)-3-[cyano(methyl)boranyl]-4-methylpent-1-enyl]-1,3-thiazole-4-carboxylate

C14H19BN2O2S — CID 145466222

IUPACethyl 2-[(E)-3-[cyano(methyl)boranyl]-4-methylpent-1-enyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(/C=C/C(B(C)C#N)C(C)C)n1
InChIInChI=1S/C14H19BN2O2S/c1-5-19-14(18)12-8-20-13(17-12)7-6-11(10(2)3)15(4)9-16/h6-8,10-11H,5H2,1-4H3/b7-6+
InChIKeyURWACOMJOWKXTR-VOTSOKGWSA-N
MW290.20 g/mol
LogP3.55
Rot. Bonds6

About ethyl 2-[(E)-3-[cyano(methyl)boranyl]-4-methylpent-1-enyl]-1,3-thiazole-4-carboxylate

ethyl 2-[(E)-3-[cyano(methyl)boranyl]-4-methylpent-1-enyl]-1,3-thiazole-4-carboxylate (PubChem CID 145466222) has the molecular formula C14H19BN2O2S and a molecular weight of 290.20 g/mol. Its IUPAC name is ethyl 2-[(E)-3-[cyano(methyl)boranyl]-4-methylpent-1-enyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-3-[cyano(methyl)boranyl]-4-methylpent-1-enyl]-1,3-thiazole-4-carboxylate
PubChem CID145466222
Molecular FormulaC14H19BN2O2S
Molecular Weight290.20 g/mol
Exact Mass290.13
IUPAC Nameethyl 2-[(E)-3-[cyano(methyl)boranyl]-4-methylpent-1-enyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(/C=C/C(B(C)C#N)C(C)C)n1
InChIInChI=1S/C14H19BN2O2S/c1-5-19-14(18)12-8-20-13(17-12)7-6-11(10(2)3)15(4)9-16/h6-8,10-11H,5H2,1-4H3/b7-6+
InChIKeyURWACOMJOWKXTR-VOTSOKGWSA-N
XLogP3.55
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(E)-3-[cyano(methyl)boranyl]-4-methylpent-1-enyl]-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-(2-methylpyrazol-3-yl)ethenyl]-1,3-thiazole-4-carboxylate
CID 136542662
ethyl 2-[2-(5-chloro-1-methylimidazol-2-yl)ethenyl]-1,3-thiazole-4-carboxylate
CID 126834081
methyl 2-(4-ethoxy-4-oxobut-1-enyl)-1,3-thiazole-4-carboxylate
CID 170796197
ethyl 2-[methyl(propan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 80567825
N-benzyl-1-(4-ethoxycarbonyl-1,3-thiazol-2-yl)methanimine oxide
CID 11543841
ethyl 2-(2-chloropropanoylamino)-1,3-thiazole-4-carboxylate
CID 10515652
ethyl 2-[(E,1R)-1-cyano-2-oxo-4-phenylbut-3-enyl]-1,3-thiazole-4-carboxylate
CID 95222537
ethyl 2-[(E,1S)-1-cyano-2-oxo-4-phenylbut-3-enyl]-1,3-thiazole-4-carboxylate
CID 95222536
ethyl 2-ethynyl-1,3-thiazole-4-carboxylate;rubidium(1+)
CID 59110522
ethyl 2-(1-amino-2-methylpropyl)-1,3-thiazole-4-carboxylate;2,2,2-trifluoroacetate
CID 171922201
ethyl 2-(aminomethyl)-1,3-thiazole-4-carboxylate;hydrochloride
CID 71697793
[(E)-pent-2-enyl] 2-methyl-1,3-thiazole-4-carboxylate
CID 86812908

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-3-[cyano(methyl)boranyl]-4-methylpent-1-enyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(E)-3-[cyano(methyl)boranyl]-4-methylpent-1-enyl]-1,3-thiazole-4-carboxylate (CID 145466222) is ethyl 2-[(E)-3-[cyano(methyl)boranyl]-4-methylpent-1-enyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-3-[cyano(methyl)boranyl]-4-methylpent-1-enyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(E)-3-[cyano(methyl)boranyl]-4-methylpent-1-enyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(/C=C/C(B(C)C#N)C(C)C)n1.
What is the InChIKey of ethyl 2-[(E)-3-[cyano(methyl)boranyl]-4-methylpent-1-enyl]-1,3-thiazole-4-carboxylate?
The InChIKey is URWACOMJOWKXTR-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H19BN2O2S/c1-5-19-14(18)12-8-20-13(17-12)7-6-11(10(2)3)15(4)9-16/h6-8,10-11H,5H2,1-4H3/b7-6+.
What are the key properties of ethyl 2-[(E)-3-[cyano(methyl)boranyl]-4-methylpent-1-enyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(E)-3-[cyano(methyl)boranyl]-4-methylpent-1-enyl]-1,3-thiazole-4-carboxylate has a molecular weight of 290.20 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-3-[cyano(methyl)boranyl]-4-methylpent-1-enyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 145466222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).