3-[(2-hydroxy-4-pentadec-1-enylphenyl)methyl]-1,3-benzothiazole-2-thione

C29H39NOS2 — CID 57208465

IUPAC3-[(2-hydroxy-4-pentadec-1-enylphenyl)methyl]-1,3-benzothiazole-2-thione
SMILESCCCCCCCCCCCCCC=Cc1ccc(Cn2c(=S)sc3ccccc32)c(O)c1
InChIInChI=1S/C29H39NOS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-20-21-25(27(31)22-24)23-30-26-18-15-16-19-28(26)33-29(30)32/h14-22,31H,2-13,23H2,1H3
InChIKeyWHOJRHFPZQKMDK-UHFFFAOYSA-N
MW481.77 g/mol
LogP9.90
Rot. Bonds15

About 3-[(2-hydroxy-4-pentadec-1-enylphenyl)methyl]-1,3-benzothiazole-2-thione

3-[(2-hydroxy-4-pentadec-1-enylphenyl)methyl]-1,3-benzothiazole-2-thione (PubChem CID 57208465) has the molecular formula C29H39NOS2 and a molecular weight of 481.77 g/mol. Its IUPAC name is 3-[(2-hydroxy-4-pentadec-1-enylphenyl)methyl]-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name3-[(2-hydroxy-4-pentadec-1-enylphenyl)methyl]-1,3-benzothiazole-2-thione
PubChem CID57208465
Molecular FormulaC29H39NOS2
Molecular Weight481.77 g/mol
Exact Mass481.25
IUPAC Name3-[(2-hydroxy-4-pentadec-1-enylphenyl)methyl]-1,3-benzothiazole-2-thione
SMILESCCCCCCCCCCCCCC=Cc1ccc(Cn2c(=S)sc3ccccc32)c(O)c1
InChIInChI=1S/C29H39NOS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-20-21-25(27(31)22-24)23-30-26-18-15-16-19-28(26)33-29(30)32/h14-22,31H,2-13,23H2,1H3
InChIKeyWHOJRHFPZQKMDK-UHFFFAOYSA-N
XLogP9.90
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.77
LogP ≤ 59.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-hept-1-enyl]benzene-1,2-diol
CID 19968505
3-propyl-1,3-benzothiazole-2-thione
CID 12558451
2-[(E)-docos-1-enyl]naphthalene
CID 101307759
2-[(E)-dodec-1-enyl]naphthalene
CID 101304399
[(E)-octadec-1-enyl]benzene
CID 22722345
oct-1-enylbenzene;phosphoric acid
CID 159316508
2-amino-4-hex-1-enylphenol
CID 151495931
5-tridec-1-enylbenzene-1,3-diol
CID 71328262
5-[(E)-tetradec-1-enyl]benzene-1,3-diol
CID 102403768
5-oct-1-enylbenzene-1,3-diol
CID 54079025
[3-[(E)-oct-1-enyl]phenyl]methanol
CID 11298937
3-[(1E,4E)-pentadeca-1,4-dienyl]phenol
CID 101292637

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-4-pentadec-1-enylphenyl)methyl]-1,3-benzothiazole-2-thione?
The IUPAC name of 3-[(2-hydroxy-4-pentadec-1-enylphenyl)methyl]-1,3-benzothiazole-2-thione (CID 57208465) is 3-[(2-hydroxy-4-pentadec-1-enylphenyl)methyl]-1,3-benzothiazole-2-thione.
What is the SMILES notation for 3-[(2-hydroxy-4-pentadec-1-enylphenyl)methyl]-1,3-benzothiazole-2-thione?
The canonical SMILES for 3-[(2-hydroxy-4-pentadec-1-enylphenyl)methyl]-1,3-benzothiazole-2-thione is CCCCCCCCCCCCCC=Cc1ccc(Cn2c(=S)sc3ccccc32)c(O)c1.
What is the InChIKey of 3-[(2-hydroxy-4-pentadec-1-enylphenyl)methyl]-1,3-benzothiazole-2-thione?
The InChIKey is WHOJRHFPZQKMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NOS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-20-21-25(27(31)22-24)23-30-26-18-15-16-19-28(26)33-29(30)32/h14-22,31H,2-13,23H2,1H3.
What are the key properties of 3-[(2-hydroxy-4-pentadec-1-enylphenyl)methyl]-1,3-benzothiazole-2-thione?
3-[(2-hydroxy-4-pentadec-1-enylphenyl)methyl]-1,3-benzothiazole-2-thione has a molecular weight of 481.77 g/mol, XLogP of 9.90, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-4-pentadec-1-enylphenyl)methyl]-1,3-benzothiazole-2-thione is sourced from PubChem (CID 57208465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).