ethyl 2-(2-cyano-1,3-thiazol-4-yl)propanoate

C9H10N2O2S — CID 141354091

IUPACethyl 2-(2-cyano-1,3-thiazol-4-yl)propanoate
SMILESCCOC(=O)C(C)c1csc(C#N)n1
InChIInChI=1S/C9H10N2O2S/c1-3-13-9(12)6(2)7-5-14-8(4-10)11-7/h5-6H,3H2,1-2H3
InChIKeySMQGCWREUASENT-UHFFFAOYSA-N
MW210.26 g/mol
LogP1.68
Rot. Bonds3

About ethyl 2-(2-cyano-1,3-thiazol-4-yl)propanoate

ethyl 2-(2-cyano-1,3-thiazol-4-yl)propanoate (PubChem CID 141354091) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is ethyl 2-(2-cyano-1,3-thiazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(2-cyano-1,3-thiazol-4-yl)propanoate
PubChem CID141354091
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Nameethyl 2-(2-cyano-1,3-thiazol-4-yl)propanoate
SMILESCCOC(=O)C(C)c1csc(C#N)n1
InChIInChI=1S/C9H10N2O2S/c1-3-13-9(12)6(2)7-5-14-8(4-10)11-7/h5-6H,3H2,1-2H3
InChIKeySMQGCWREUASENT-UHFFFAOYSA-N
XLogP1.68
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-methyl-1,3-thiazol-2-yl)-2-(propan-2-ylamino)acetate
CID 104770610
ethyl 3-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-oxopropanoate
CID 110465416
ethyl N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]carbamate
CID 64556710
ethane;ethyl 4-propan-2-yl-1,3-thiazole-2-carboxylate
CID 143401318
ethyl 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate
CID 64668560
ethyl 2-(1,3-thiazol-2-yl)propanoate
CID 158867991
ethyl 2-(1,3-thiazol-5-yl)propanoate
CID 174611398
(2S,3S)-2-amino-3-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentanamide
CID 61157071
ethyl (2S)-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]propanoate
CID 94211552
ethyl 4-(dihydroxymethyl)-1,3-thiazole-2-carboxylate
CID 126661518
2-cyano-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide
CID 55208431
ethyl 4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-4-oxobutanoate
CID 63022935

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyano-1,3-thiazol-4-yl)propanoate?
The IUPAC name of ethyl 2-(2-cyano-1,3-thiazol-4-yl)propanoate (CID 141354091) is ethyl 2-(2-cyano-1,3-thiazol-4-yl)propanoate.
What is the SMILES notation for ethyl 2-(2-cyano-1,3-thiazol-4-yl)propanoate?
The canonical SMILES for ethyl 2-(2-cyano-1,3-thiazol-4-yl)propanoate is CCOC(=O)C(C)c1csc(C#N)n1.
What is the InChIKey of ethyl 2-(2-cyano-1,3-thiazol-4-yl)propanoate?
The InChIKey is SMQGCWREUASENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c1-3-13-9(12)6(2)7-5-14-8(4-10)11-7/h5-6H,3H2,1-2H3.
What are the key properties of ethyl 2-(2-cyano-1,3-thiazol-4-yl)propanoate?
ethyl 2-(2-cyano-1,3-thiazol-4-yl)propanoate has a molecular weight of 210.26 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyano-1,3-thiazol-4-yl)propanoate is sourced from PubChem (CID 141354091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).