2-[(4-dodecylphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole

C26H34N2O2S2 — CID 124529349

IUPAC2-[(4-dodecylphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole
SMILESCCCCCCCCCCCCc1ccc(CSc2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C26H34N2O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-21-13-15-22(16-14-21)20-31-26-27-24-18-17-23(28(29)30)19-25(24)32-26/h13-19H,2-12,20H2,1H3
InChIKeyDKPHBVFVOFUUCW-UHFFFAOYSA-N
MW470.70 g/mol
LogP8.96
Rot. Bonds15

About 2-[(4-dodecylphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole

2-[(4-dodecylphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole (PubChem CID 124529349) has the molecular formula C26H34N2O2S2 and a molecular weight of 470.70 g/mol. Its IUPAC name is 2-[(4-dodecylphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(4-dodecylphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole
PubChem CID124529349
Molecular FormulaC26H34N2O2S2
Molecular Weight470.70 g/mol
Exact Mass470.21
IUPAC Name2-[(4-dodecylphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole
SMILESCCCCCCCCCCCCc1ccc(CSc2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C26H34N2O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-21-13-15-22(16-14-21)20-31-26-27-24-18-17-23(28(29)30)19-25(24)32-26/h13-19H,2-12,20H2,1H3
InChIKeyDKPHBVFVOFUUCW-UHFFFAOYSA-N
XLogP8.96
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-dodecylphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole?
The IUPAC name of 2-[(4-dodecylphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole (CID 124529349) is 2-[(4-dodecylphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-[(4-dodecylphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole?
The canonical SMILES for 2-[(4-dodecylphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole is CCCCCCCCCCCCc1ccc(CSc2nc3ccc([N+](=O)[O-])cc3s2)cc1.
What is the InChIKey of 2-[(4-dodecylphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole?
The InChIKey is DKPHBVFVOFUUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2S2/c1-2-3-4-5-6-7-8-9-10-11-12-21-13-15-22(16-14-21)20-31-26-27-24-18-17-23(28(29)30)19-25(24)32-26/h13-19H,2-12,20H2,1H3.
What are the key properties of 2-[(4-dodecylphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole?
2-[(4-dodecylphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole has a molecular weight of 470.70 g/mol, XLogP of 8.96, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-dodecylphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 124529349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).