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

C20H18Cl2N2O4S2 — CID 22229298

IUPAC2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfinyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(S(=O)Cc2nc(-c3ccc(Cl)c(Cl)c3)ns2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C20H18Cl2N2O4S2/c1-11-8-13(5-7-16(11)28-20(2,3)19(25)26)30(27)10-17-23-18(24-29-17)12-4-6-14(21)15(22)9-12/h4-9H,10H2,1-3H3,(H,25,26)
InChIKeyVPSDUDCUKRKSEV-UHFFFAOYSA-N
MW485.41 g/mol
LogP5.37
Rot. Bonds7

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

2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfinyl]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 22229298) has the molecular formula C20H18Cl2N2O4S2 and a molecular weight of 485.41 g/mol. Its IUPAC name is 2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfinyl]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfinyl]-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID22229298
Molecular FormulaC20H18Cl2N2O4S2
Molecular Weight485.41 g/mol
Exact Mass484.01
IUPAC Name2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfinyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(S(=O)Cc2nc(-c3ccc(Cl)c(Cl)c3)ns2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C20H18Cl2N2O4S2/c1-11-8-13(5-7-16(11)28-20(2,3)19(25)26)30(27)10-17-23-18(24-29-17)12-4-6-14(21)15(22)9-12/h4-9H,10H2,1-3H3,(H,25,26)
InChIKeyVPSDUDCUKRKSEV-UHFFFAOYSA-N
XLogP5.37
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.41
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfinyl]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfinyl]-2-methylphenoxy]-2-methylpropanoic acid (CID 22229298) is 2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfinyl]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfinyl]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfinyl]-2-methylphenoxy]-2-methylpropanoic acid is Cc1cc(S(=O)Cc2nc(-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]methylsulfinyl]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is VPSDUDCUKRKSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O4S2/c1-11-8-13(5-7-16(11)28-20(2,3)19(25)26)30(27)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]methylsulfinyl]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[[3-(3,4-dichlorophenyl)-1,2,4-thiadiazol-5-yl]methylsulfinyl]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 485.41 g/mol, XLogP of 5.37, 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]methylsulfinyl]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 22229298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).