3-[4-[[3-(4-chlorophenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

C21H20ClNO3S — CID 90418650

IUPAC3-[4-[[3-(4-chlorophenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCc2csnc2-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C21H20ClNO3S/c1-13-14(2)19(9-5-15(13)6-10-20(24)25)26-11-17-12-27-23-21(17)16-3-7-18(22)8-4-16/h3-5,7-9,12H,6,10-11H2,1-2H3,(H,24,25)
InChIKeyTWJRALVZUZRXFS-UHFFFAOYSA-N
MW401.92 g/mol
LogP5.68
Rot. Bonds7

About 3-[4-[[3-(4-chlorophenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

3-[4-[[3-(4-chlorophenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 90418650) has the molecular formula C21H20ClNO3S and a molecular weight of 401.92 g/mol. Its IUPAC name is 3-[4-[[3-(4-chlorophenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-chlorophenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID90418650
Molecular FormulaC21H20ClNO3S
Molecular Weight401.92 g/mol
Exact Mass401.09
IUPAC Name3-[4-[[3-(4-chlorophenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc(OCc2csnc2-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C21H20ClNO3S/c1-13-14(2)19(9-5-15(13)6-10-20(24)25)26-11-17-12-27-23-21(17)16-3-7-18(22)8-4-16/h3-5,7-9,12H,6,10-11H2,1-2H3,(H,24,25)
InChIKeyTWJRALVZUZRXFS-UHFFFAOYSA-N
XLogP5.68
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.92
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-chlorophenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(4-chlorophenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 90418650) is 3-[4-[[3-(4-chlorophenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-chlorophenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(4-chlorophenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is Cc1c(CCC(=O)O)ccc(OCc2csnc2-c2ccc(Cl)cc2)c1C.
What is the InChIKey of 3-[4-[[3-(4-chlorophenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is TWJRALVZUZRXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3S/c1-13-14(2)19(9-5-15(13)6-10-20(24)25)26-11-17-12-27-23-21(17)16-3-7-18(22)8-4-16/h3-5,7-9,12H,6,10-11H2,1-2H3,(H,24,25).
What are the key properties of 3-[4-[[3-(4-chlorophenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[3-(4-chlorophenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 401.92 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-chlorophenyl)-1,2-thiazol-4-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 90418650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).