ethyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate

C16H20N2O2S — CID 103486000

IUPACethyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)CCc1csc(Nc2cc(C)cc(C)c2)n1
InChIInChI=1S/C16H20N2O2S/c1-4-20-15(19)6-5-13-10-21-16(17-13)18-14-8-11(2)7-12(3)9-14/h7-10H,4-6H2,1-3H3,(H,17,18)
InChIKeyCLSZYWUDCKTRLU-UHFFFAOYSA-N
MW304.42 g/mol
LogP4.00
Rot. Bonds6

About ethyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate

ethyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate (PubChem CID 103486000) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is ethyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate
PubChem CID103486000
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Nameethyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate
SMILESCCOC(=O)CCc1csc(Nc2cc(C)cc(C)c2)n1
InChIInChI=1S/C16H20N2O2S/c1-4-20-15(19)6-5-13-10-21-16(17-13)18-14-8-11(2)7-12(3)9-14/h7-10H,4-6H2,1-3H3,(H,17,18)
InChIKeyCLSZYWUDCKTRLU-UHFFFAOYSA-N
XLogP4.00
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate
CID 107039928
ethyl 3-[2-(3,5-difluoroanilino)-1,3-thiazol-4-yl]propanoate
CID 103486013
ethyl 3-[2-(1H-pyrazol-4-ylamino)-1,3-thiazol-4-yl]propanoate
CID 103486266
ethyl 3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]propanoate
CID 103486018
ethyl 2-[2-(3-fluoro-5-methylanilino)-1,3-thiazol-4-yl]acetate
CID 80576631
ethyl 2-[2-(3-bromo-5-methylanilino)-1,3-thiazol-4-yl]acetate
CID 107580572
ethyl 3-[2-[(2-methoxy-2-oxoethyl)amino]-1,3-thiazol-4-yl]propanoate
CID 103485969
ethyl 2-[2-(3,4,5-trifluoroanilino)-1,3-thiazol-4-yl]acetate
CID 80574528
ethyl 3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoate
CID 103485384
ethyl 3-[2-[(3-methylcyclobutyl)amino]-1,3-thiazol-4-yl]propanoate
CID 103488590
ethyl 3-[2-(1-ethoxypropan-2-ylamino)-1,3-thiazol-4-yl]propanoate
CID 103486713
ethyl 3-[2-[2-(diethylamino)ethylamino]-1,3-thiazol-4-yl]propanoate
CID 103485900

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate (CID 103486000) is ethyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate is CCOC(=O)CCc1csc(Nc2cc(C)cc(C)c2)n1.
What is the InChIKey of ethyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate?
The InChIKey is CLSZYWUDCKTRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-4-20-15(19)6-5-13-10-21-16(17-13)18-14-8-11(2)7-12(3)9-14/h7-10H,4-6H2,1-3H3,(H,17,18).
What are the key properties of ethyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate?
ethyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate has a molecular weight of 304.42 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(3,5-dimethylanilino)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 103486000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).