ethyl 3-[2-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]propanoate

C13H15NO2S2 — CID 103485505

IUPACethyl 3-[2-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)CCc1csc(Cc2cccs2)n1
InChIInChI=1S/C13H15NO2S2/c1-2-16-13(15)6-5-10-9-18-12(14-10)8-11-4-3-7-17-11/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyINNZUQWTRFAKDN-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.29
Rot. Bonds6

About ethyl 3-[2-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]propanoate

ethyl 3-[2-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]propanoate (PubChem CID 103485505) has the molecular formula C13H15NO2S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is ethyl 3-[2-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]propanoate
PubChem CID103485505
Molecular FormulaC13H15NO2S2
Molecular Weight281.40 g/mol
Exact Mass281.05
IUPAC Nameethyl 3-[2-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)CCc1csc(Cc2cccs2)n1
InChIInChI=1S/C13H15NO2S2/c1-2-16-13(15)6-5-10-9-18-12(14-10)8-11-4-3-7-17-11/h3-4,7,9H,2,5-6,8H2,1H3
InChIKeyINNZUQWTRFAKDN-UHFFFAOYSA-N
XLogP3.29
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]acetate
CID 80574337
ethyl 3-[2-[(2-chlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate
CID 103485381
ethyl 3-[2-[(3-methoxyphenyl)methyl]-1,3-thiazol-4-yl]propanoate
CID 103485447
ethyl 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoate
CID 103485384
ethyl 3-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]propanoate
CID 103485341
methyl 3-[2-[(2,6-dichlorophenyl)methyl]-1,3-thiazol-4-yl]propanoate
CID 107039673
ethyl 3-[2-[(4-methyl-2-oxo-1-pyridinyl)methyl]-1,3-thiazol-4-yl]propanoate
CID 84566781
ethyl 3-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]propanoate
CID 103485086
methyl 3-[2-(2-aminoethyl)-1,3-thiazol-4-yl]propanoate
CID 94256912
ethyl 3-(2-methylthiophen-3-yl)propanoate
CID 102837254
ethyl 3-[2-(2-ethoxypropan-2-yl)-1,3-thiazol-4-yl]propanoate
CID 103485371
ethyl 3-[2-[ethyl(propan-2-yl)amino]-1,3-thiazol-4-yl]propanoate
CID 103486127

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[2-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]propanoate (CID 103485505) is ethyl 3-[2-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]propanoate is CCOC(=O)CCc1csc(Cc2cccs2)n1.
What is the InChIKey of ethyl 3-[2-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]propanoate?
The InChIKey is INNZUQWTRFAKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S2/c1-2-16-13(15)6-5-10-9-18-12(14-10)8-11-4-3-7-17-11/h3-4,7,9H,2,5-6,8H2,1H3.
What are the key properties of ethyl 3-[2-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]propanoate?
ethyl 3-[2-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]propanoate has a molecular weight of 281.40 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(thiophen-2-ylmethyl)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 103485505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).