3-[4-[5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2,4-thiadiazol-3-yl]-3-methylphenyl]propanoic acid

C23H23N3O3S — CID 11589859

IUPAC3-[4-[5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2,4-thiadiazol-3-yl]-3-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1-c1nsc(-c2ccc(OCC(C)C)c(C#N)c2)n1
InChIInChI=1S/C23H23N3O3S/c1-14(2)13-29-20-8-6-17(11-18(20)12-24)23-25-22(26-30-23)19-7-4-16(10-15(19)3)5-9-21(27)28/h4,6-8,10-11,14H,5,9,13H2,1-3H3,(H,27,28)
InChIKeyFILUXTXXABDANC-UHFFFAOYSA-N
MW421.52 g/mol
LogP5.10
Rot. Bonds8

About 3-[4-[5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2,4-thiadiazol-3-yl]-3-methylphenyl]propanoic acid

3-[4-[5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2,4-thiadiazol-3-yl]-3-methylphenyl]propanoic acid (PubChem CID 11589859) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 3-[4-[5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2,4-thiadiazol-3-yl]-3-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2,4-thiadiazol-3-yl]-3-methylphenyl]propanoic acid
PubChem CID11589859
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name3-[4-[5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2,4-thiadiazol-3-yl]-3-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1-c1nsc(-c2ccc(OCC(C)C)c(C#N)c2)n1
InChIInChI=1S/C23H23N3O3S/c1-14(2)13-29-20-8-6-17(11-18(20)12-24)23-25-22(26-30-23)19-7-4-16(10-15(19)3)5-9-21(27)28/h4,6-8,10-11,14H,5,9,13H2,1-3H3,(H,27,28)
InChIKeyFILUXTXXABDANC-UHFFFAOYSA-N
XLogP5.10
TPSA96.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2,4-thiadiazol-3-yl]-3-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2,4-thiadiazol-3-yl]-3-methylphenyl]propanoic acid (CID 11589859) is 3-[4-[5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2,4-thiadiazol-3-yl]-3-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2,4-thiadiazol-3-yl]-3-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2,4-thiadiazol-3-yl]-3-methylphenyl]propanoic acid is Cc1cc(CCC(=O)O)ccc1-c1nsc(-c2ccc(OCC(C)C)c(C#N)c2)n1.
What is the InChIKey of 3-[4-[5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2,4-thiadiazol-3-yl]-3-methylphenyl]propanoic acid?
The InChIKey is FILUXTXXABDANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-14(2)13-29-20-8-6-17(11-18(20)12-24)23-25-22(26-30-23)19-7-4-16(10-15(19)3)5-9-21(27)28/h4,6-8,10-11,14H,5,9,13H2,1-3H3,(H,27,28).
What are the key properties of 3-[4-[5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2,4-thiadiazol-3-yl]-3-methylphenyl]propanoic acid?
3-[4-[5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2,4-thiadiazol-3-yl]-3-methylphenyl]propanoic acid has a molecular weight of 421.52 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[3-cyano-4-(2-methylpropoxy)phenyl]-1,2,4-thiadiazol-3-yl]-3-methylphenyl]propanoic acid is sourced from PubChem (CID 11589859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).