2-[[6-(benzylamino)-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid

C22H26N2O2S2 — CID 155566781

IUPAC2-[[6-(benzylamino)-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid
SMILESCCCCCCC(Sc1nc2ccc(NCc3ccccc3)cc2s1)C(=O)O
InChIInChI=1S/C22H26N2O2S2/c1-2-3-4-8-11-19(21(25)26)27-22-24-18-13-12-17(14-20(18)28-22)23-15-16-9-6-5-7-10-16/h5-7,9-10,12-14,19,23H,2-4,8,11,15H2,1H3,(H,25,26)
InChIKeyIQXYNQBOHVNJHU-UHFFFAOYSA-N
MW414.60 g/mol
LogP6.42
Rot. Bonds11

About 2-[[6-(benzylamino)-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid

2-[[6-(benzylamino)-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid (PubChem CID 155566781) has the molecular formula C22H26N2O2S2 and a molecular weight of 414.60 g/mol. Its IUPAC name is 2-[[6-(benzylamino)-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid.

Molecular Properties

Compound Name2-[[6-(benzylamino)-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid
PubChem CID155566781
Molecular FormulaC22H26N2O2S2
Molecular Weight414.60 g/mol
Exact Mass414.14
IUPAC Name2-[[6-(benzylamino)-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid
SMILESCCCCCCC(Sc1nc2ccc(NCc3ccccc3)cc2s1)C(=O)O
InChIInChI=1S/C22H26N2O2S2/c1-2-3-4-8-11-19(21(25)26)27-22-24-18-13-12-17(14-20(18)28-22)23-15-16-9-6-5-7-10-16/h5-7,9-10,12-14,19,23H,2-4,8,11,15H2,1H3,(H,25,26)
InChIKeyIQXYNQBOHVNJHU-UHFFFAOYSA-N
XLogP6.42
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.60
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(benzylamino)-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid?
The IUPAC name of 2-[[6-(benzylamino)-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid (CID 155566781) is 2-[[6-(benzylamino)-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid.
What is the SMILES notation for 2-[[6-(benzylamino)-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid?
The canonical SMILES for 2-[[6-(benzylamino)-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid is CCCCCCC(Sc1nc2ccc(NCc3ccccc3)cc2s1)C(=O)O.
What is the InChIKey of 2-[[6-(benzylamino)-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid?
The InChIKey is IQXYNQBOHVNJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S2/c1-2-3-4-8-11-19(21(25)26)27-22-24-18-13-12-17(14-20(18)28-22)23-15-16-9-6-5-7-10-16/h5-7,9-10,12-14,19,23H,2-4,8,11,15H2,1H3,(H,25,26).
What are the key properties of 2-[[6-(benzylamino)-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid?
2-[[6-(benzylamino)-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid has a molecular weight of 414.60 g/mol, XLogP of 6.42, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(benzylamino)-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid is sourced from PubChem (CID 155566781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).