3-[4-[[4,4-difluoro-2-(2-methyl-1,3-thiazol-5-yl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid

C19H19F2NO3S — CID 162702466

IUPAC3-[4-[[4,4-difluoro-2-(2-methyl-1,3-thiazol-5-yl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid
SMILESCc1ncc(C2=C(COc3ccc(CCC(=O)O)cc3)CC(F)(F)C2)s1
InChIInChI=1S/C19H19F2NO3S/c1-12-22-10-17(26-12)16-9-19(20,21)8-14(16)11-25-15-5-2-13(3-6-15)4-7-18(23)24/h2-3,5-6,10H,4,7-9,11H2,1H3,(H,23,24)
InChIKeyYQUYRDSXNDKSLV-UHFFFAOYSA-N
MW379.43 g/mol
LogP4.73
Rot. Bonds7

About 3-[4-[[4,4-difluoro-2-(2-methyl-1,3-thiazol-5-yl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid

3-[4-[[4,4-difluoro-2-(2-methyl-1,3-thiazol-5-yl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid (PubChem CID 162702466) has the molecular formula C19H19F2NO3S and a molecular weight of 379.43 g/mol. Its IUPAC name is 3-[4-[[4,4-difluoro-2-(2-methyl-1,3-thiazol-5-yl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4,4-difluoro-2-(2-methyl-1,3-thiazol-5-yl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid
PubChem CID162702466
Molecular FormulaC19H19F2NO3S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name3-[4-[[4,4-difluoro-2-(2-methyl-1,3-thiazol-5-yl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid
SMILESCc1ncc(C2=C(COc3ccc(CCC(=O)O)cc3)CC(F)(F)C2)s1
InChIInChI=1S/C19H19F2NO3S/c1-12-22-10-17(26-12)16-9-19(20,21)8-14(16)11-25-15-5-2-13(3-6-15)4-7-18(23)24/h2-3,5-6,10H,4,7-9,11H2,1H3,(H,23,24)
InChIKeyYQUYRDSXNDKSLV-UHFFFAOYSA-N
XLogP4.73
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[[4,4-difluoro-2-(2-methyl-1,3-thiazol-5-yl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

(+/-)-3-[4-(4'-Trifluoromethyl-biphenyl-3-ylmethoxy)-phenyl]-3-(thiazol-2-yl)-propionic acid
CID 59132613
(3S)-3-[4-[[2-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)-1,3-thiazol-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 68194449
(E)-3-fluoro-2-[[4-(2-methyl-1,3-thiazol-5-yl)phenoxy]methyl]prop-2-en-1-amine
CID 146512250
(Z)-3-fluoro-2-[[4-(2-methyl-1,3-thiazol-5-yl)phenoxy]methyl]prop-2-en-1-amine
CID 162369023
4-[2-(1,3-Thiazol-5-yl)ethoxy]benzoic acid
CID 13457598
US10227360, Example 45
CID 118326561
3-[3-(2-Fluoro-4-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533491
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-(trifluoromethyl)phenyl]phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 121225014

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4,4-difluoro-2-(2-methyl-1,3-thiazol-5-yl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[4,4-difluoro-2-(2-methyl-1,3-thiazol-5-yl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid (CID 162702466) is 3-[4-[[4,4-difluoro-2-(2-methyl-1,3-thiazol-5-yl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4,4-difluoro-2-(2-methyl-1,3-thiazol-5-yl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4,4-difluoro-2-(2-methyl-1,3-thiazol-5-yl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid is Cc1ncc(C2=C(COc3ccc(CCC(=O)O)cc3)CC(F)(F)C2)s1.
What is the InChIKey of 3-[4-[[4,4-difluoro-2-(2-methyl-1,3-thiazol-5-yl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid?
The InChIKey is YQUYRDSXNDKSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO3S/c1-12-22-10-17(26-12)16-9-19(20,21)8-14(16)11-25-15-5-2-13(3-6-15)4-7-18(23)24/h2-3,5-6,10H,4,7-9,11H2,1H3,(H,23,24).
What are the key properties of 3-[4-[[4,4-difluoro-2-(2-methyl-1,3-thiazol-5-yl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid?
3-[4-[[4,4-difluoro-2-(2-methyl-1,3-thiazol-5-yl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid has a molecular weight of 379.43 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4,4-difluoro-2-(2-methyl-1,3-thiazol-5-yl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 162702466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).