3-[4-[3-[3-cyano-4-(cyanomethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]-3-methylphenyl]propanoic acid;2-hydroxyacetonitrile

C23H21N5O4S — CID 87613975

IUPAC3-[4-[3-[3-cyano-4-(cyanomethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]-3-methylphenyl]propanoic acid;2-hydroxyacetonitrile
SMILESCc1cc(CCC(=O)O)ccc1C1=NN(c2ccc(OCC#N)c(C#N)c2)CS1.N#CCO
InChIInChI=1S/C21H18N4O3S.C2H3NO/c1-14-10-15(3-7-20(26)27)2-5-18(14)21-24-25(13-29-21)17-4-6-19(28-9-8-22)16(11-17)12-23;3-1-2-4/h2,4-6,10-11H,3,7,9,13H2,1H3,(H,26,27);4H,2H2
InChIKeyXLIMIALGNQTWIE-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.16
Rot. Bonds7

About 3-[4-[3-[3-cyano-4-(cyanomethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]-3-methylphenyl]propanoic acid;2-hydroxyacetonitrile

3-[4-[3-[3-cyano-4-(cyanomethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]-3-methylphenyl]propanoic acid;2-hydroxyacetonitrile (PubChem CID 87613975) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is 3-[4-[3-[3-cyano-4-(cyanomethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]-3-methylphenyl]propanoic acid;2-hydroxyacetonitrile.

Molecular Properties

Compound Name3-[4-[3-[3-cyano-4-(cyanomethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]-3-methylphenyl]propanoic acid;2-hydroxyacetonitrile
PubChem CID87613975
Molecular FormulaC23H21N5O4S
Molecular Weight463.52 g/mol
Exact Mass463.13
IUPAC Name3-[4-[3-[3-cyano-4-(cyanomethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]-3-methylphenyl]propanoic acid;2-hydroxyacetonitrile
SMILESCc1cc(CCC(=O)O)ccc1C1=NN(c2ccc(OCC#N)c(C#N)c2)CS1.N#CCO
InChIInChI=1S/C21H18N4O3S.C2H3NO/c1-14-10-15(3-7-20(26)27)2-5-18(14)21-24-25(13-29-21)17-4-6-19(28-9-8-22)16(11-17)12-23;3-1-2-4/h2,4-6,10-11H,3,7,9,13H2,1H3,(H,26,27);4H,2H2
InChIKeyXLIMIALGNQTWIE-UHFFFAOYSA-N
XLogP3.16
TPSA153.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

Analyze 3-[4-[3-[3-cyano-4-(cyanomethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]-3-methylphenyl]propanoic acid;2-hydroxyacetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[3-cyano-4-(cyanomethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]-3-methylphenyl]propanoic acid;2-hydroxyacetonitrile?
The IUPAC name of 3-[4-[3-[3-cyano-4-(cyanomethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]-3-methylphenyl]propanoic acid;2-hydroxyacetonitrile (CID 87613975) is 3-[4-[3-[3-cyano-4-(cyanomethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]-3-methylphenyl]propanoic acid;2-hydroxyacetonitrile.
What is the SMILES notation for 3-[4-[3-[3-cyano-4-(cyanomethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]-3-methylphenyl]propanoic acid;2-hydroxyacetonitrile?
The canonical SMILES for 3-[4-[3-[3-cyano-4-(cyanomethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]-3-methylphenyl]propanoic acid;2-hydroxyacetonitrile is Cc1cc(CCC(=O)O)ccc1C1=NN(c2ccc(OCC#N)c(C#N)c2)CS1.N#CCO.
What is the InChIKey of 3-[4-[3-[3-cyano-4-(cyanomethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]-3-methylphenyl]propanoic acid;2-hydroxyacetonitrile?
The InChIKey is XLIMIALGNQTWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S.C2H3NO/c1-14-10-15(3-7-20(26)27)2-5-18(14)21-24-25(13-29-21)17-4-6-19(28-9-8-22)16(11-17)12-23;3-1-2-4/h2,4-6,10-11H,3,7,9,13H2,1H3,(H,26,27);4H,2H2.
What are the key properties of 3-[4-[3-[3-cyano-4-(cyanomethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]-3-methylphenyl]propanoic acid;2-hydroxyacetonitrile?
3-[4-[3-[3-cyano-4-(cyanomethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]-3-methylphenyl]propanoic acid;2-hydroxyacetonitrile has a molecular weight of 463.52 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[3-cyano-4-(cyanomethoxy)phenyl]-2H-1,3,4-thiadiazol-5-yl]-3-methylphenyl]propanoic acid;2-hydroxyacetonitrile is sourced from PubChem (CID 87613975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).