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

C20H18FNO3S — CID 155547604

IUPAC2,2-dideuterio-3-[4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
SMILES[2H]C([2H])(Cc1ccc(OCc2sc(-c3ccc(F)cc3)nc2C)cc1)C(=O)O
InChIInChI=1S/C20H18FNO3S/c1-13-18(26-20(22-13)15-5-7-16(21)8-6-15)12-25-17-9-2-14(3-10-17)4-11-19(23)24/h2-3,5-10H,4,11-12H2,1H3,(H,23,24)/i11D2
InChIKeyXEWIPFRGNCBHPD-ZWGOZCLVSA-N
MW373.45 g/mol
LogP4.85
Rot. Bonds7

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

2,2-dideuterio-3-[4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid (PubChem CID 155547604) has the molecular formula C20H18FNO3S and a molecular weight of 373.45 g/mol. Its IUPAC name is 2,2-dideuterio-3-[4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2,2-dideuterio-3-[4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
PubChem CID155547604
Molecular FormulaC20H18FNO3S
Molecular Weight373.45 g/mol
Exact Mass373.11
IUPAC Name2,2-dideuterio-3-[4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
SMILES[2H]C([2H])(Cc1ccc(OCc2sc(-c3ccc(F)cc3)nc2C)cc1)C(=O)O
InChIInChI=1S/C20H18FNO3S/c1-13-18(26-20(22-13)15-5-7-16(21)8-6-15)12-25-17-9-2-14(3-10-17)4-11-19(23)24/h2-3,5-10H,4,11-12H2,1H3,(H,23,24)/i11D2
InChIKeyXEWIPFRGNCBHPD-ZWGOZCLVSA-N
XLogP4.85
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-3-[4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 2,2-dideuterio-3-[4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid (CID 155547604) is 2,2-dideuterio-3-[4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2,2-dideuterio-3-[4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 2,2-dideuterio-3-[4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid is [2H]C([2H])(Cc1ccc(OCc2sc(-c3ccc(F)cc3)nc2C)cc1)C(=O)O.
What is the InChIKey of 2,2-dideuterio-3-[4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid?
The InChIKey is XEWIPFRGNCBHPD-ZWGOZCLVSA-N. The full InChI is InChI=1S/C20H18FNO3S/c1-13-18(26-20(22-13)15-5-7-16(21)8-6-15)12-25-17-9-2-14(3-10-17)4-11-19(23)24/h2-3,5-10H,4,11-12H2,1H3,(H,23,24)/i11D2.
What are the key properties of 2,2-dideuterio-3-[4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid?
2,2-dideuterio-3-[4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid has a molecular weight of 373.45 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuterio-3-[4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 155547604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).