3-[4-[[5,5-difluoro-2-(1,3-thiazol-5-yl)cyclohexen-1-yl]methoxy]-3-methylphenyl]propanoic acid

C20H21F2NO3S — CID 162702526

IUPAC3-[4-[[5,5-difluoro-2-(1,3-thiazol-5-yl)cyclohexen-1-yl]methoxy]-3-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1OCC1=C(c2cncs2)CCC(F)(F)C1
InChIInChI=1S/C20H21F2NO3S/c1-13-8-14(3-5-19(24)25)2-4-17(13)26-11-15-9-20(21,22)7-6-16(15)18-10-23-12-27-18/h2,4,8,10,12H,3,5-7,9,11H2,1H3,(H,24,25)
InChIKeyVOSXSPIDRJSCGA-UHFFFAOYSA-N
MW393.46 g/mol
LogP5.12
Rot. Bonds7

About 3-[4-[[5,5-difluoro-2-(1,3-thiazol-5-yl)cyclohexen-1-yl]methoxy]-3-methylphenyl]propanoic acid

3-[4-[[5,5-difluoro-2-(1,3-thiazol-5-yl)cyclohexen-1-yl]methoxy]-3-methylphenyl]propanoic acid (PubChem CID 162702526) has the molecular formula C20H21F2NO3S and a molecular weight of 393.46 g/mol. Its IUPAC name is 3-[4-[[5,5-difluoro-2-(1,3-thiazol-5-yl)cyclohexen-1-yl]methoxy]-3-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[5,5-difluoro-2-(1,3-thiazol-5-yl)cyclohexen-1-yl]methoxy]-3-methylphenyl]propanoic acid
PubChem CID162702526
Molecular FormulaC20H21F2NO3S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Name3-[4-[[5,5-difluoro-2-(1,3-thiazol-5-yl)cyclohexen-1-yl]methoxy]-3-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1OCC1=C(c2cncs2)CCC(F)(F)C1
InChIInChI=1S/C20H21F2NO3S/c1-13-8-14(3-5-19(24)25)2-4-17(13)26-11-15-9-20(21,22)7-6-16(15)18-10-23-12-27-18/h2,4,8,10,12H,3,5-7,9,11H2,1H3,(H,24,25)
InChIKeyVOSXSPIDRJSCGA-UHFFFAOYSA-N
XLogP5.12
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.46
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-(5-(3-Cyano-4-isopropoxyphenyl)thiazol-2-yl)-3-methylphenyl)propanoic acid
CID 11654374
4-[3-(2-{3-Cyano-4-[(1-methylethyl)oxy]phenyl}-1,3-thiazol-5-yl)-2-ethylphenyl]butanoic acid
CID 49848898
(+/-)-3-[4-(4'-Trifluoromethyl-biphenyl-3-ylmethoxy)-phenyl]-3-(thiazol-2-yl)-propionic acid
CID 59132613
4-[2-(1,3-Thiazol-5-yl)ethoxy]benzoic acid
CID 13457598
(S)-2-Amino-2-(5-(4-(octyloxy)-3-(trifluoromethyl)phenyl)thiazol-2-yl)propan-1-ol
CID 25060423
3-[3-(2-Fluoro-4-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533491
3-[5-(2-Fluoro-4-methylphenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533534
3-[5-(2,5-Difluorophenyl)-2-methoxyphenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533551
3-[3-Fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533569
3-[3-(2-Fluoro-3-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533577
3-[3-(2,5-Difluoro-4-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533598
3-[3-(2-Methoxy-5-propan-2-ylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 121224999

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5,5-difluoro-2-(1,3-thiazol-5-yl)cyclohexen-1-yl]methoxy]-3-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[5,5-difluoro-2-(1,3-thiazol-5-yl)cyclohexen-1-yl]methoxy]-3-methylphenyl]propanoic acid (CID 162702526) is 3-[4-[[5,5-difluoro-2-(1,3-thiazol-5-yl)cyclohexen-1-yl]methoxy]-3-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[5,5-difluoro-2-(1,3-thiazol-5-yl)cyclohexen-1-yl]methoxy]-3-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[5,5-difluoro-2-(1,3-thiazol-5-yl)cyclohexen-1-yl]methoxy]-3-methylphenyl]propanoic acid is Cc1cc(CCC(=O)O)ccc1OCC1=C(c2cncs2)CCC(F)(F)C1.
What is the InChIKey of 3-[4-[[5,5-difluoro-2-(1,3-thiazol-5-yl)cyclohexen-1-yl]methoxy]-3-methylphenyl]propanoic acid?
The InChIKey is VOSXSPIDRJSCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO3S/c1-13-8-14(3-5-19(24)25)2-4-17(13)26-11-15-9-20(21,22)7-6-16(15)18-10-23-12-27-18/h2,4,8,10,12H,3,5-7,9,11H2,1H3,(H,24,25).
What are the key properties of 3-[4-[[5,5-difluoro-2-(1,3-thiazol-5-yl)cyclohexen-1-yl]methoxy]-3-methylphenyl]propanoic acid?
3-[4-[[5,5-difluoro-2-(1,3-thiazol-5-yl)cyclohexen-1-yl]methoxy]-3-methylphenyl]propanoic acid has a molecular weight of 393.46 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5,5-difluoro-2-(1,3-thiazol-5-yl)cyclohexen-1-yl]methoxy]-3-methylphenyl]propanoic acid is sourced from PubChem (CID 162702526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).