2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoic acid

C20H18Cl2N2O3S2 — CID 11476916

IUPAC2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(SCc2nc(-c3ccc(Cl)c(Cl)c3)ns2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C20H18Cl2N2O3S2/c1-11-8-13(5-7-16(11)27-20(2,3)19(25)26)28-10-17-23-18(24-29-17)12-4-6-14(21)15(22)9-12/h4-9H,10H2,1-3H3,(H,25,26)
InChIKeyODCHEZKQADNMGG-UHFFFAOYSA-N
MW469.42 g/mol
LogP6.35
Rot. Bonds7

About 2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoic acid

2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 11476916) has the molecular formula C20H18Cl2N2O3S2 and a molecular weight of 469.42 g/mol. Its IUPAC name is 2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID11476916
Molecular FormulaC20H18Cl2N2O3S2
Molecular Weight469.42 g/mol
Exact Mass468.01
IUPAC Name2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(SCc2nc(-c3ccc(Cl)c(Cl)c3)ns2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C20H18Cl2N2O3S2/c1-11-8-13(5-7-16(11)27-20(2,3)19(25)26)28-10-17-23-18(24-29-17)12-4-6-14(21)15(22)9-12/h4-9H,10H2,1-3H3,(H,25,26)
InChIKeyODCHEZKQADNMGG-UHFFFAOYSA-N
XLogP6.35
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.42
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

ethyl 2-[4-[[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate
CID 21018923
2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfinyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 22229298
ethyl 2-[4-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]-2-methylpropanoate
CID 71012933
2-[4-[[3-[3-chloro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid
CID 22229324
2-[4-[2-[3-(3-fluoro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]ethyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 11395878
2-[4-[[3-(4-tert-butylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenyl]sulfanyl-2-methylpropanoic acid
CID 11155698
2-[4-[[3-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-5-yl]methoxy]-2-methylphenoxy]-2-methylpropanoic acid
CID 22229323
ethyl 2-[4-[[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoate
CID 21018928
2-[4-[[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpentanoic acid
CID 176884366
CID 161114330
CID 161114330
3-(3,4-dichlorophenyl)sulfanyl-2,2-dimethylpropanoic acid
CID 20988590
2-methyl-2-[2-methyl-4-(6-methyl-1H-benzimidazol-2-yl)phenoxy]propanoic acid
CID 162371088

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoic acid (CID 11476916) is 2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoic acid is Cc1cc(SCc2nc(-c3ccc(Cl)c(Cl)c3)ns2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is ODCHEZKQADNMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O3S2/c1-11-8-13(5-7-16(11)27-20(2,3)19(25)26)28-10-17-23-18(24-29-17)12-4-6-14(21)15(22)9-12/h4-9H,10H2,1-3H3,(H,25,26).
What are the key properties of 2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 469.42 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 11476916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).