2-(2,3-dihydro-1,3-benzothiazol-2-yl)-6-dodecyl-4-methylphenol

C26H37NOS — CID 22715278

IUPAC2-(2,3-dihydro-1,3-benzothiazol-2-yl)-6-dodecyl-4-methylphenol
SMILESCCCCCCCCCCCCc1cc(C)cc(C2Nc3ccccc3S2)c1O
InChIInChI=1S/C26H37NOS/c1-3-4-5-6-7-8-9-10-11-12-15-21-18-20(2)19-22(25(21)28)26-27-23-16-13-14-17-24(23)29-26/h13-14,16-19,26-28H,3-12,15H2,1-2H3
InChIKeyPACBIGNRUWABMA-UHFFFAOYSA-N
MW411.66 g/mol
LogP8.38
Rot. Bonds12

About 2-(2,3-dihydro-1,3-benzothiazol-2-yl)-6-dodecyl-4-methylphenol

2-(2,3-dihydro-1,3-benzothiazol-2-yl)-6-dodecyl-4-methylphenol (PubChem CID 22715278) has the molecular formula C26H37NOS and a molecular weight of 411.66 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,3-benzothiazol-2-yl)-6-dodecyl-4-methylphenol.

Molecular Properties

Compound Name2-(2,3-dihydro-1,3-benzothiazol-2-yl)-6-dodecyl-4-methylphenol
PubChem CID22715278
Molecular FormulaC26H37NOS
Molecular Weight411.66 g/mol
Exact Mass411.26
IUPAC Name2-(2,3-dihydro-1,3-benzothiazol-2-yl)-6-dodecyl-4-methylphenol
SMILESCCCCCCCCCCCCc1cc(C)cc(C2Nc3ccccc3S2)c1O
InChIInChI=1S/C26H37NOS/c1-3-4-5-6-7-8-9-10-11-12-15-21-18-20(2)19-22(25(21)28)26-27-23-16-13-14-17-24(23)29-26/h13-14,16-19,26-28H,3-12,15H2,1-2H3
InChIKeyPACBIGNRUWABMA-UHFFFAOYSA-N
XLogP8.38
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.66
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,3-benzothiazol-2-yl)-6-dodecyl-4-methylphenol?
The IUPAC name of 2-(2,3-dihydro-1,3-benzothiazol-2-yl)-6-dodecyl-4-methylphenol (CID 22715278) is 2-(2,3-dihydro-1,3-benzothiazol-2-yl)-6-dodecyl-4-methylphenol.
What is the SMILES notation for 2-(2,3-dihydro-1,3-benzothiazol-2-yl)-6-dodecyl-4-methylphenol?
The canonical SMILES for 2-(2,3-dihydro-1,3-benzothiazol-2-yl)-6-dodecyl-4-methylphenol is CCCCCCCCCCCCc1cc(C)cc(C2Nc3ccccc3S2)c1O.
What is the InChIKey of 2-(2,3-dihydro-1,3-benzothiazol-2-yl)-6-dodecyl-4-methylphenol?
The InChIKey is PACBIGNRUWABMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NOS/c1-3-4-5-6-7-8-9-10-11-12-15-21-18-20(2)19-22(25(21)28)26-27-23-16-13-14-17-24(23)29-26/h13-14,16-19,26-28H,3-12,15H2,1-2H3.
What are the key properties of 2-(2,3-dihydro-1,3-benzothiazol-2-yl)-6-dodecyl-4-methylphenol?
2-(2,3-dihydro-1,3-benzothiazol-2-yl)-6-dodecyl-4-methylphenol has a molecular weight of 411.66 g/mol, XLogP of 8.38, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,3-benzothiazol-2-yl)-6-dodecyl-4-methylphenol is sourced from PubChem (CID 22715278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).