3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-octylpyrrole-2,5-diol

C20H26N2O2S2 — CID 54205504

IUPAC3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-octylpyrrole-2,5-diol
SMILESCCCCCCCCn1c(O)cc(CSc2nc3ccccc3s2)c1O
InChIInChI=1S/C20H26N2O2S2/c1-2-3-4-5-6-9-12-22-18(23)13-15(19(22)24)14-25-20-21-16-10-7-8-11-17(16)26-20/h7-8,10-11,13,23-24H,2-6,9,12,14H2,1H3
InChIKeyPSEZDXCVNNEECH-UHFFFAOYSA-N
MW390.57 g/mol
LogP6.16
Rot. Bonds10

About 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-octylpyrrole-2,5-diol

3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-octylpyrrole-2,5-diol (PubChem CID 54205504) has the molecular formula C20H26N2O2S2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-octylpyrrole-2,5-diol.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-octylpyrrole-2,5-diol
PubChem CID54205504
Molecular FormulaC20H26N2O2S2
Molecular Weight390.57 g/mol
Exact Mass390.14
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-octylpyrrole-2,5-diol
SMILESCCCCCCCCn1c(O)cc(CSc2nc3ccccc3s2)c1O
InChIInChI=1S/C20H26N2O2S2/c1-2-3-4-5-6-9-12-22-18(23)13-15(19(22)24)14-25-20-21-16-10-7-8-11-17(16)26-20/h7-8,10-11,13,23-24H,2-6,9,12,14H2,1H3
InChIKeyPSEZDXCVNNEECH-UHFFFAOYSA-N
XLogP6.16
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 4149721
1-(1,3-benzothiazol-2-ylsulfanyl)tetradecan-2-ol
CID 66667655
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol
CID 54251376
2-[(1-butyltetrazol-5-yl)methylsulfanyl]-1,3-benzothiazole
CID 47009351
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid
CID 174976194
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol
CID 100985330
2-ethylsulfanyl-1,3-benzothiazole;2-hexoxy-1,3-benzothiazole
CID 159562936
S-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate
CID 71368626
[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 43530095
2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile
CID 575833
2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
CID 18416965
2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole
CID 118036989

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-octylpyrrole-2,5-diol?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-octylpyrrole-2,5-diol (CID 54205504) is 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-octylpyrrole-2,5-diol.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-octylpyrrole-2,5-diol?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-octylpyrrole-2,5-diol is CCCCCCCCn1c(O)cc(CSc2nc3ccccc3s2)c1O.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-octylpyrrole-2,5-diol?
The InChIKey is PSEZDXCVNNEECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S2/c1-2-3-4-5-6-9-12-22-18(23)13-15(19(22)24)14-25-20-21-16-10-7-8-11-17(16)26-20/h7-8,10-11,13,23-24H,2-6,9,12,14H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-octylpyrrole-2,5-diol?
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-octylpyrrole-2,5-diol has a molecular weight of 390.57 g/mol, XLogP of 6.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-octylpyrrole-2,5-diol is sourced from PubChem (CID 54205504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).