methyl 2-[cyano(cyclopentyl)methyl]-1,3-thiazole-4-carboxylate

C12H14N2O2S — CID 82931848

IUPACmethyl 2-[cyano(cyclopentyl)methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(C#N)C2CCCC2)n1
InChIInChI=1S/C12H14N2O2S/c1-16-12(15)10-7-17-11(14-10)9(6-13)8-4-2-3-5-8/h7-9H,2-5H2,1H3
InChIKeyJDBUPBODZHHTLC-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.73
Rot. Bonds3

About methyl 2-[cyano(cyclopentyl)methyl]-1,3-thiazole-4-carboxylate

methyl 2-[cyano(cyclopentyl)methyl]-1,3-thiazole-4-carboxylate (PubChem CID 82931848) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is methyl 2-[cyano(cyclopentyl)methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[cyano(cyclopentyl)methyl]-1,3-thiazole-4-carboxylate
PubChem CID82931848
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Namemethyl 2-[cyano(cyclopentyl)methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(C#N)C2CCCC2)n1
InChIInChI=1S/C12H14N2O2S/c1-16-12(15)10-7-17-11(14-10)9(6-13)8-4-2-3-5-8/h7-9H,2-5H2,1H3
InChIKeyJDBUPBODZHHTLC-UHFFFAOYSA-N
XLogP2.73
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[acetyloxy(cyclohexyl)methyl]-1,3-thiazole-4-carboxylate
CID 12991949
methyl 2-[cyclopropyl(ethoxy)methyl]-1,3-thiazole-4-carboxylate
CID 116705184
1-[2-[cyclohexyl(methoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 116774203
methyl 2-[(1S)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate
CID 10998411
methyl 2-[(1R)-1-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate
CID 11378914
methyl 2-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate
CID 171860069
methyl 2-(cyclopentylsulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 115422556
2-[2-bicyclo[2.2.1]heptanyl(cyano)methyl]-1,3-thiazole-4-carboxylic acid
CID 114245631
methyl 2-methyl-1,3-thiazole-4-carboxylate
CID 14812829
methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate
CID 171874179
methyl 2-[[3-cyclopentyl-2-(4-methylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate
CID 20707096
methyl 2-[cyclohexylmethyl(methyl)amino]-1,3-thiazole-4-carboxylate
CID 115424126

Frequently Asked Questions

What is the IUPAC name of methyl 2-[cyano(cyclopentyl)methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[cyano(cyclopentyl)methyl]-1,3-thiazole-4-carboxylate (CID 82931848) is methyl 2-[cyano(cyclopentyl)methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[cyano(cyclopentyl)methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[cyano(cyclopentyl)methyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(C#N)C2CCCC2)n1.
What is the InChIKey of methyl 2-[cyano(cyclopentyl)methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is JDBUPBODZHHTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-16-12(15)10-7-17-11(14-10)9(6-13)8-4-2-3-5-8/h7-9H,2-5H2,1H3.
What are the key properties of methyl 2-[cyano(cyclopentyl)methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[cyano(cyclopentyl)methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 250.32 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[cyano(cyclopentyl)methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 82931848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).