ethyl 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3-thiazole-4-carboxylate

C15H16N2O2S — CID 66407798

IUPACethyl 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1NCC1Cc2ccccc21
InChIInChI=1S/C15H16N2O2S/c1-2-19-15(18)13-14(20-9-17-13)16-8-11-7-10-5-3-4-6-12(10)11/h3-6,9,11,16H,2,7-8H2,1H3
InChIKeyVIOYLPAZPYFJJD-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.07
Rot. Bonds5

About ethyl 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3-thiazole-4-carboxylate

ethyl 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3-thiazole-4-carboxylate (PubChem CID 66407798) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is ethyl 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3-thiazole-4-carboxylate
PubChem CID66407798
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Nameethyl 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1NCC1Cc2ccccc21
InChIInChI=1S/C15H16N2O2S/c1-2-19-15(18)13-14(20-9-17-13)16-8-11-7-10-5-3-4-6-12(10)11/h3-6,9,11,16H,2,7-8H2,1H3
InChIKeyVIOYLPAZPYFJJD-UHFFFAOYSA-N
XLogP3.07
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridine-3-carboxylate
CID 60817282
ethyl 5-benzamido-1,3-thiazole-4-carboxylate
CID 102425607
ethyl 5-(2-cyclobutylethylamino)-1,3-thiazole-4-carboxylate
CID 113479412
ethyl 5-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-1,3-thiazole-4-carboxylate
CID 106279442
ethyl 5-(thiolan-3-ylamino)-1,3-thiazole-4-carboxylate
CID 103064920
ethyl 5-[[(1S)-1-phenylethyl]amino]-1,3-thiazole-4-carboxylate
CID 129370103
methyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbutanoate
CID 66417921
ethyl 5-(3,3-dimethylbutan-2-ylamino)-1,3-thiazole-4-carboxylate
CID 113458065
tert-butyl 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoate
CID 66396773
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2,2-trifluoroacetamide
CID 62726730
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,6-diethylaniline
CID 66418127
5-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-methylsulfanyl-1,2-thiazole-3,5-diamine
CID 103364090

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3-thiazole-4-carboxylate (CID 66407798) is ethyl 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3-thiazole-4-carboxylate is CCOC(=O)c1ncsc1NCC1Cc2ccccc21.
What is the InChIKey of ethyl 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is VIOYLPAZPYFJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-2-19-15(18)13-14(20-9-17-13)16-8-11-7-10-5-3-4-6-12(10)11/h3-6,9,11,16H,2,7-8H2,1H3.
What are the key properties of ethyl 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3-thiazole-4-carboxylate?
ethyl 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 288.37 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 66407798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).