methyl 2-(2-cyanoethenyl)-1,3-thiazole-5-carboxylate

C8H6N2O2S — CID 169483521

IUPACmethyl 2-(2-cyanoethenyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(C=CC#N)s1
InChIInChI=1S/C8H6N2O2S/c1-12-8(11)6-5-10-7(13-6)3-2-4-9/h2-3,5H,1H3
InChIKeyGJBQFYBTFRNPCL-UHFFFAOYSA-N
MW194.22 g/mol
LogP1.47
Rot. Bonds2

About methyl 2-(2-cyanoethenyl)-1,3-thiazole-5-carboxylate

methyl 2-(2-cyanoethenyl)-1,3-thiazole-5-carboxylate (PubChem CID 169483521) has the molecular formula C8H6N2O2S and a molecular weight of 194.22 g/mol. Its IUPAC name is methyl 2-(2-cyanoethenyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-cyanoethenyl)-1,3-thiazole-5-carboxylate
PubChem CID169483521
Molecular FormulaC8H6N2O2S
Molecular Weight194.22 g/mol
Exact Mass194.01
IUPAC Namemethyl 2-(2-cyanoethenyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(C=CC#N)s1
InChIInChI=1S/C8H6N2O2S/c1-12-8(11)6-5-10-7(13-6)3-2-4-9/h2-3,5H,1H3
InChIKeyGJBQFYBTFRNPCL-UHFFFAOYSA-N
XLogP1.47
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.22
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-chloroprop-1-enyl)-1,3-thiazole-5-carboxylate
CID 169477395
methyl 2-[(E)-2-(4-cyano-3-methoxyphenyl)ethenyl]-1,3-thiazole-5-carboxylate
CID 119051361
methyl 2-[(E)-2-thiophen-2-ylethenyl]-1,3-thiazole-5-carboxylate
CID 122136157
methyl 2-[(E)-2-cyanoethenyl]pyridine-3-carboxylate
CID 146567718
methyl 2-(3-cyanoprop-1-ynyl)-1,3-thiazole-5-carboxylate
CID 170474874
methyl 2-[2-(2-pyridin-2-yl-1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-5-carboxylate
CID 71859102
(2S)-2-[3-[(E)-2-(5-methoxycarbonyl-1,3-thiazol-2-yl)ethenyl]phenoxy]propanoic acid
CID 95156840
methyl 2-(3-methylbut-2-enoylamino)-1,3-thiazole-5-carboxylate
CID 30709011
methyl 2-(2-methylcyclopropyl)-1,3-thiazole-5-carboxylate
CID 80572690
methyl 3-(2-cyanoethenyl)thiophene-2-carboxylate
CID 169483324
methyl 2-sulfinamoyl-1,3-thiazole-5-carboxylate
CID 142522893
methyl 2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-thiazole-5-carboxylate
CID 170806406

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-cyanoethenyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(2-cyanoethenyl)-1,3-thiazole-5-carboxylate (CID 169483521) is methyl 2-(2-cyanoethenyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(2-cyanoethenyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(2-cyanoethenyl)-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(C=CC#N)s1.
What is the InChIKey of methyl 2-(2-cyanoethenyl)-1,3-thiazole-5-carboxylate?
The InChIKey is GJBQFYBTFRNPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2S/c1-12-8(11)6-5-10-7(13-6)3-2-4-9/h2-3,5H,1H3.
What are the key properties of methyl 2-(2-cyanoethenyl)-1,3-thiazole-5-carboxylate?
methyl 2-(2-cyanoethenyl)-1,3-thiazole-5-carboxylate has a molecular weight of 194.22 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-cyanoethenyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 169483521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).