ethyl 3-[2,3-dimethyl-4-[[5-(4-propan-2-ylphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoate

C26H31NO3S — CID 123396640

IUPACethyl 3-[2,3-dimethyl-4-[[5-(4-propan-2-ylphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2cnsc2-c2ccc(C(C)C)cc2)c(C)c1C
InChIInChI=1S/C26H31NO3S/c1-6-29-25(28)14-12-21-11-13-24(19(5)18(21)4)30-16-23-15-27-31-26(23)22-9-7-20(8-10-22)17(2)3/h7-11,13,15,17H,6,12,14,16H2,1-5H3
InChIKeySJKCUSFARVPTNY-UHFFFAOYSA-N
MW437.61 g/mol
LogP6.63
Rot. Bonds9

About ethyl 3-[2,3-dimethyl-4-[[5-(4-propan-2-ylphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoate

ethyl 3-[2,3-dimethyl-4-[[5-(4-propan-2-ylphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoate (PubChem CID 123396640) has the molecular formula C26H31NO3S and a molecular weight of 437.61 g/mol. Its IUPAC name is ethyl 3-[2,3-dimethyl-4-[[5-(4-propan-2-ylphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2,3-dimethyl-4-[[5-(4-propan-2-ylphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoate
PubChem CID123396640
Molecular FormulaC26H31NO3S
Molecular Weight437.61 g/mol
Exact Mass437.20
IUPAC Nameethyl 3-[2,3-dimethyl-4-[[5-(4-propan-2-ylphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2cnsc2-c2ccc(C(C)C)cc2)c(C)c1C
InChIInChI=1S/C26H31NO3S/c1-6-29-25(28)14-12-21-11-13-24(19(5)18(21)4)30-16-23-15-27-31-26(23)22-9-7-20(8-10-22)17(2)3/h7-11,13,15,17H,6,12,14,16H2,1-5H3
InChIKeySJKCUSFARVPTNY-UHFFFAOYSA-N
XLogP6.63
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.61
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[2,3-dimethyl-4-[[5-(4-propan-2-ylphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoate with MolForge

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Related Compounds

3-(4-[[3-(4-Ethylphenyl)-5-(pentafluoroethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl)propanoic acid
CID 90417528
3-(4-[[3-(4-Ethylphenyl)-5-methoxy-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl)propanoic acid
CID 90418067
3-[4-[[3-Chloro-5-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90418513
3-[4-[[5-(4-Ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90418662
3-[4-[[3-(4-Ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90418753
3-[4-[[5-Ethyl-3-(4-ethylphenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90418886
3-(4-[[3-(4-Ethylphenyl)-5-(propan-2-yl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl)propanoic acid
CID 85472222
4-Methyl-5-[6-(2-naphthyloxy)hexyl]isothiazole
CID 5272776
4-Methyl-5-[6-(1-naphthyloxy)hexyl]isothiazole
CID 5272777
4-(3-Fluoro-4-methoxyphenyl)-5-(3,4,5-triethylphenyl)-1,2-thiazole
CID 57800596
4-(3-Fluoro-4-methoxyphenyl)-5-(3-methoxy-4,5-dimethylphenyl)-1,2-thiazole
CID 68058656
3-[7-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dihydro-1H-inden-4-yl]propanoic acid
CID 85472363

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2,3-dimethyl-4-[[5-(4-propan-2-ylphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoate?
The IUPAC name of ethyl 3-[2,3-dimethyl-4-[[5-(4-propan-2-ylphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoate (CID 123396640) is ethyl 3-[2,3-dimethyl-4-[[5-(4-propan-2-ylphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2,3-dimethyl-4-[[5-(4-propan-2-ylphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2,3-dimethyl-4-[[5-(4-propan-2-ylphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoate is CCOC(=O)CCc1ccc(OCc2cnsc2-c2ccc(C(C)C)cc2)c(C)c1C.
What is the InChIKey of ethyl 3-[2,3-dimethyl-4-[[5-(4-propan-2-ylphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoate?
The InChIKey is SJKCUSFARVPTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3S/c1-6-29-25(28)14-12-21-11-13-24(19(5)18(21)4)30-16-23-15-27-31-26(23)22-9-7-20(8-10-22)17(2)3/h7-11,13,15,17H,6,12,14,16H2,1-5H3.
What are the key properties of ethyl 3-[2,3-dimethyl-4-[[5-(4-propan-2-ylphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoate?
ethyl 3-[2,3-dimethyl-4-[[5-(4-propan-2-ylphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoate has a molecular weight of 437.61 g/mol, XLogP of 6.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2,3-dimethyl-4-[[5-(4-propan-2-ylphenyl)-1,2-thiazol-4-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 123396640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).