3-[3-(3-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid

C19H17NO2S — CID 86301830

IUPAC3-[3-(3-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCc1cccc(-c2cccc(C(CC(=O)O)c3nccs3)c2)c1
InChIInChI=1S/C19H17NO2S/c1-13-4-2-5-14(10-13)15-6-3-7-16(11-15)17(12-18(21)22)19-20-8-9-23-19/h2-11,17H,12H2,1H3,(H,21,22)
InChIKeyQNGAUUKXTZAGIA-UHFFFAOYSA-N
MW323.42 g/mol
LogP4.73
Rot. Bonds5

About 3-[3-(3-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid

3-[3-(3-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (PubChem CID 86301830) has the molecular formula C19H17NO2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 3-[3-(3-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-(3-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
PubChem CID86301830
Molecular FormulaC19H17NO2S
Molecular Weight323.42 g/mol
Exact Mass323.10
IUPAC Name3-[3-(3-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
SMILESCc1cccc(-c2cccc(C(CC(=O)O)c3nccs3)c2)c1
InChIInChI=1S/C19H17NO2S/c1-13-4-2-5-14(10-13)15-6-3-7-16(11-15)17(12-18(21)22)19-20-8-9-23-19/h2-11,17H,12H2,1H3,(H,21,22)
InChIKeyQNGAUUKXTZAGIA-UHFFFAOYSA-N
XLogP4.73
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-(3-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid (CID 86301830) is 3-[3-(3-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-(3-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-(3-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is Cc1cccc(-c2cccc(C(CC(=O)O)c3nccs3)c2)c1.
What is the InChIKey of 3-[3-(3-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
The InChIKey is QNGAUUKXTZAGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2S/c1-13-4-2-5-14(10-13)15-6-3-7-16(11-15)17(12-18(21)22)19-20-8-9-23-19/h2-11,17H,12H2,1H3,(H,21,22).
What are the key properties of 3-[3-(3-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid?
3-[3-(3-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid has a molecular weight of 323.42 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid is sourced from PubChem (CID 86301830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).