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

C20H19NO3S — CID 155545127

IUPAC2,2-dideuterio-3-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methoxy]phenyl]propanoic acid
SMILES[2H]C([2H])(Cc1ccc(OCc2sc(-c3ccccc3)nc2C)cc1)C(=O)O
InChIInChI=1S/C20H19NO3S/c1-14-18(25-20(21-14)16-5-3-2-4-6-16)13-24-17-10-7-15(8-11-17)9-12-19(22)23/h2-8,10-11H,9,12-13H2,1H3,(H,22,23)/i12D2
InChIKeyKXGLQKVHMXHXKL-XUWBISKJSA-N
MW355.46 g/mol
LogP4.71
Rot. Bonds7

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

2,2-dideuterio-3-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methoxy]phenyl]propanoic acid (PubChem CID 155545127) has the molecular formula C20H19NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2,2-dideuterio-3-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2,2-dideuterio-3-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methoxy]phenyl]propanoic acid
PubChem CID155545127
Molecular FormulaC20H19NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name2,2-dideuterio-3-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methoxy]phenyl]propanoic acid
SMILES[2H]C([2H])(Cc1ccc(OCc2sc(-c3ccccc3)nc2C)cc1)C(=O)O
InChIInChI=1S/C20H19NO3S/c1-14-18(25-20(21-14)16-5-3-2-4-6-16)13-24-17-10-7-15(8-11-17)9-12-19(22)23/h2-8,10-11H,9,12-13H2,1H3,(H,22,23)/i12D2
InChIKeyKXGLQKVHMXHXKL-XUWBISKJSA-N
XLogP4.71
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.71
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-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methoxy]phenyl]propanoic acid?
The IUPAC name of 2,2-dideuterio-3-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methoxy]phenyl]propanoic acid (CID 155545127) is 2,2-dideuterio-3-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2,2-dideuterio-3-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 2,2-dideuterio-3-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methoxy]phenyl]propanoic acid is [2H]C([2H])(Cc1ccc(OCc2sc(-c3ccccc3)nc2C)cc1)C(=O)O.
What is the InChIKey of 2,2-dideuterio-3-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methoxy]phenyl]propanoic acid?
The InChIKey is KXGLQKVHMXHXKL-XUWBISKJSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-14-18(25-20(21-14)16-5-3-2-4-6-16)13-24-17-10-7-15(8-11-17)9-12-19(22)23/h2-8,10-11H,9,12-13H2,1H3,(H,22,23)/i12D2.
What are the key properties of 2,2-dideuterio-3-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methoxy]phenyl]propanoic acid?
2,2-dideuterio-3-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methoxy]phenyl]propanoic acid has a molecular weight of 355.46 g/mol, XLogP of 4.71, 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-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 155545127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).