3-[2-[2-(2H-tetrazol-5-yl)ethylsulfanyl]pentadeca-3,5-dienyl]benzoic acid

C25H36N4O2S — CID 54353868

IUPAC3-[2-[2-(2H-tetrazol-5-yl)ethylsulfanyl]pentadeca-3,5-dienyl]benzoic acid
SMILESCCCCCCCCCC=CC=CC(Cc1cccc(C(=O)O)c1)SCCc1nn[nH]n1
InChIInChI=1S/C25H36N4O2S/c1-2-3-4-5-6-7-8-9-10-11-12-16-23(32-18-17-24-26-28-29-27-24)20-21-14-13-15-22(19-21)25(30)31/h10-16,19,23H,2-9,17-18,20H2,1H3,(H,30,31)(H,26,27,28,29)
InChIKeyUHSGSCFFZRFZLO-UHFFFAOYSA-N
MW456.66 g/mol
LogP6.04
Rot. Bonds17

About 3-[2-[2-(2H-tetrazol-5-yl)ethylsulfanyl]pentadeca-3,5-dienyl]benzoic acid

3-[2-[2-(2H-tetrazol-5-yl)ethylsulfanyl]pentadeca-3,5-dienyl]benzoic acid (PubChem CID 54353868) has the molecular formula C25H36N4O2S and a molecular weight of 456.66 g/mol. Its IUPAC name is 3-[2-[2-(2H-tetrazol-5-yl)ethylsulfanyl]pentadeca-3,5-dienyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-(2H-tetrazol-5-yl)ethylsulfanyl]pentadeca-3,5-dienyl]benzoic acid
PubChem CID54353868
Molecular FormulaC25H36N4O2S
Molecular Weight456.66 g/mol
Exact Mass456.26
IUPAC Name3-[2-[2-(2H-tetrazol-5-yl)ethylsulfanyl]pentadeca-3,5-dienyl]benzoic acid
SMILESCCCCCCCCCC=CC=CC(Cc1cccc(C(=O)O)c1)SCCc1nn[nH]n1
InChIInChI=1S/C25H36N4O2S/c1-2-3-4-5-6-7-8-9-10-11-12-16-23(32-18-17-24-26-28-29-27-24)20-21-14-13-15-22(19-21)25(30)31/h10-16,19,23H,2-9,17-18,20H2,1H3,(H,30,31)(H,26,27,28,29)
InChIKeyUHSGSCFFZRFZLO-UHFFFAOYSA-N
XLogP6.04
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.66
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-ylsulfanyl]propanoic acid
CID 54114211
3-octadec-7-enylbenzoic acid
CID 142668812
3-[(1R,2S,3E,5Z)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid
CID 88614834
5-[(Z)-heptadec-8-enyl]-2H-tetrazole
CID 11088104
3-[(1S,2R,3E,5Z)-1-hydroxy-13-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]trideca-3,5-dien-2-yl]sulfanylpropanoic acid
CID 88519981
3-[(E)-dec-1-enyl]benzoic acid
CID 14233876
3-[(3E,5E)-1-hydroxy-1-[5-(2H-tetrazol-5-yl)thiophen-2-yl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid
CID 19837393
3-[(3E,5E)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfonylpropanoic acid
CID 23036918
3-[(nonanoylamino)methyl]benzoic acid
CID 60894775
3-(12-oxododecyl)benzoic acid
CID 87632066
4-[(E)-octadec-9-enyl]benzoic acid
CID 67928676
2-dodecylsulfanyl-3-phenylpropanal
CID 23331263

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2H-tetrazol-5-yl)ethylsulfanyl]pentadeca-3,5-dienyl]benzoic acid?
The IUPAC name of 3-[2-[2-(2H-tetrazol-5-yl)ethylsulfanyl]pentadeca-3,5-dienyl]benzoic acid (CID 54353868) is 3-[2-[2-(2H-tetrazol-5-yl)ethylsulfanyl]pentadeca-3,5-dienyl]benzoic acid.
What is the SMILES notation for 3-[2-[2-(2H-tetrazol-5-yl)ethylsulfanyl]pentadeca-3,5-dienyl]benzoic acid?
The canonical SMILES for 3-[2-[2-(2H-tetrazol-5-yl)ethylsulfanyl]pentadeca-3,5-dienyl]benzoic acid is CCCCCCCCCC=CC=CC(Cc1cccc(C(=O)O)c1)SCCc1nn[nH]n1.
What is the InChIKey of 3-[2-[2-(2H-tetrazol-5-yl)ethylsulfanyl]pentadeca-3,5-dienyl]benzoic acid?
The InChIKey is UHSGSCFFZRFZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2S/c1-2-3-4-5-6-7-8-9-10-11-12-16-23(32-18-17-24-26-28-29-27-24)20-21-14-13-15-22(19-21)25(30)31/h10-16,19,23H,2-9,17-18,20H2,1H3,(H,30,31)(H,26,27,28,29).
What are the key properties of 3-[2-[2-(2H-tetrazol-5-yl)ethylsulfanyl]pentadeca-3,5-dienyl]benzoic acid?
3-[2-[2-(2H-tetrazol-5-yl)ethylsulfanyl]pentadeca-3,5-dienyl]benzoic acid has a molecular weight of 456.66 g/mol, XLogP of 6.04, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2H-tetrazol-5-yl)ethylsulfanyl]pentadeca-3,5-dienyl]benzoic acid is sourced from PubChem (CID 54353868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).