3-[4-[[3-chloro-5-(2-methylphenyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid

C20H16ClF2NO3S — CID 90418881

IUPAC3-[4-[[3-chloro-5-(2-methylphenyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid
SMILESCc1ccccc1-c1snc(Cl)c1COc1c(F)cc(CCC(=O)O)cc1F
InChIInChI=1S/C20H16ClF2NO3S/c1-11-4-2-3-5-13(11)19-14(20(21)24-28-19)10-27-18-15(22)8-12(9-16(18)23)6-7-17(25)26/h2-5,8-9H,6-7,10H2,1H3,(H,25,26)
InChIKeyKSTQLWCMPSCNIP-UHFFFAOYSA-N
MW423.87 g/mol
LogP5.65
Rot. Bonds7

About 3-[4-[[3-chloro-5-(2-methylphenyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid

3-[4-[[3-chloro-5-(2-methylphenyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid (PubChem CID 90418881) has the molecular formula C20H16ClF2NO3S and a molecular weight of 423.87 g/mol. Its IUPAC name is 3-[4-[[3-chloro-5-(2-methylphenyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-chloro-5-(2-methylphenyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid
PubChem CID90418881
Molecular FormulaC20H16ClF2NO3S
Molecular Weight423.87 g/mol
Exact Mass423.05
IUPAC Name3-[4-[[3-chloro-5-(2-methylphenyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid
SMILESCc1ccccc1-c1snc(Cl)c1COc1c(F)cc(CCC(=O)O)cc1F
InChIInChI=1S/C20H16ClF2NO3S/c1-11-4-2-3-5-13(11)19-14(20(21)24-28-19)10-27-18-15(22)8-12(9-16(18)23)6-7-17(25)26/h2-5,8-9H,6-7,10H2,1H3,(H,25,26)
InChIKeyKSTQLWCMPSCNIP-UHFFFAOYSA-N
XLogP5.65
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.87
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-chloro-5-(2-methylphenyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-chloro-5-(2-methylphenyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid (CID 90418881) is 3-[4-[[3-chloro-5-(2-methylphenyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-chloro-5-(2-methylphenyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-chloro-5-(2-methylphenyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid is Cc1ccccc1-c1snc(Cl)c1COc1c(F)cc(CCC(=O)O)cc1F.
What is the InChIKey of 3-[4-[[3-chloro-5-(2-methylphenyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The InChIKey is KSTQLWCMPSCNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2NO3S/c1-11-4-2-3-5-13(11)19-14(20(21)24-28-19)10-27-18-15(22)8-12(9-16(18)23)6-7-17(25)26/h2-5,8-9H,6-7,10H2,1H3,(H,25,26).
What are the key properties of 3-[4-[[3-chloro-5-(2-methylphenyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
3-[4-[[3-chloro-5-(2-methylphenyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid has a molecular weight of 423.87 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-chloro-5-(2-methylphenyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid is sourced from PubChem (CID 90418881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).