2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid

C32H44N2O2S4 — CID 174976194

IUPAC2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.c1ccc2sc(SSc3nc4ccccc4s3)nc2c1
InChIInChI=1S/C18H36O2.C14H8N2S4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h2-17H2,1H3,(H,19,20);1-8H
InChIKeyHFWDJTGZANIQQC-UHFFFAOYSA-N
MW616.98 g/mol
LogP12.04
Rot. Bonds19

About 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid

2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid (PubChem CID 174976194) has the molecular formula C32H44N2O2S4 and a molecular weight of 616.98 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid
PubChem CID174976194
Molecular FormulaC32H44N2O2S4
Molecular Weight616.98 g/mol
Exact Mass616.23
IUPAC Name2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.c1ccc2sc(SSc3nc4ccccc4s3)nc2c1
InChIInChI=1S/C18H36O2.C14H8N2S4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h2-17H2,1H3,(H,19,20);1-8H
InChIKeyHFWDJTGZANIQQC-UHFFFAOYSA-N
XLogP12.04
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.98
LogP ≤ 512.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid
CID 54156818
1-(1,3-benzothiazol-2-yl)heptan-1-one
CID 166523778
2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
CID 18416965
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid
CID 175321110
S-(1,3-benzothiazol-2-yl) N-octadecylcarbamothioate
CID 71368626
sodium 10-(1,3-benzothiazol-2-ylsulfanyl)-9-hydroxyoctadecanoate
CID 101138311
nonanoic acid;quinoline
CID 173189008
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-3-bromoundecanoate
CID 89263862
2-ethylsulfanyl-1,3-benzothiazole;2-hexoxy-1,3-benzothiazole
CID 159562936
benzene;decanoic acid
CID 159351150
benzene;hexadecanoic acid
CID 162199490

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid (CID 174976194) is 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.c1ccc2sc(SSc3nc4ccccc4s3)nc2c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid?
The InChIKey is HFWDJTGZANIQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C14H8N2S4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h2-17H2,1H3,(H,19,20);1-8H.
What are the key properties of 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid?
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid has a molecular weight of 616.98 g/mol, XLogP of 12.04, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid is sourced from PubChem (CID 174976194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).