2-(13,13,13-triethoxytridecyltetrasulfanyl)-1,3-benzothiazole

C26H43NO3S5 — CID 151672568

IUPAC2-(13,13,13-triethoxytridecyltetrasulfanyl)-1,3-benzothiazole
SMILESCCOC(CCCCCCCCCCCCSSSSc1nc2ccccc2s1)(OCC)OCC
InChIInChI=1S/C26H43NO3S5/c1-4-28-26(29-5-2,30-6-3)21-17-13-11-9-7-8-10-12-14-18-22-31-34-35-33-25-27-23-19-15-16-20-24(23)32-25/h15-16,19-20H,4-14,17-18,21-22H2,1-3H3
InChIKeyQYWBDHIQXYFGCS-UHFFFAOYSA-N
MW577.97 g/mol
LogP10.39
Rot. Bonds23

About 2-(13,13,13-triethoxytridecyltetrasulfanyl)-1,3-benzothiazole

2-(13,13,13-triethoxytridecyltetrasulfanyl)-1,3-benzothiazole (PubChem CID 151672568) has the molecular formula C26H43NO3S5 and a molecular weight of 577.97 g/mol. Its IUPAC name is 2-(13,13,13-triethoxytridecyltetrasulfanyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(13,13,13-triethoxytridecyltetrasulfanyl)-1,3-benzothiazole
PubChem CID151672568
Molecular FormulaC26H43NO3S5
Molecular Weight577.97 g/mol
Exact Mass577.18
IUPAC Name2-(13,13,13-triethoxytridecyltetrasulfanyl)-1,3-benzothiazole
SMILESCCOC(CCCCCCCCCCCCSSSSc1nc2ccccc2s1)(OCC)OCC
InChIInChI=1S/C26H43NO3S5/c1-4-28-26(29-5-2,30-6-3)21-17-13-11-9-7-8-10-12-14-18-22-31-34-35-33-25-27-23-19-15-16-20-24(23)32-25/h15-16,19-20H,4-14,17-18,21-22H2,1-3H3
InChIKeyQYWBDHIQXYFGCS-UHFFFAOYSA-N
XLogP10.39
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.97
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(13,13,13-triethoxytridecyltetrasulfanyl)-1,3-benzothiazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(13,13,13-triethoxytridecyltetrasulfanyl)-1,3-benzothiazole?
The IUPAC name of 2-(13,13,13-triethoxytridecyltetrasulfanyl)-1,3-benzothiazole (CID 151672568) is 2-(13,13,13-triethoxytridecyltetrasulfanyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(13,13,13-triethoxytridecyltetrasulfanyl)-1,3-benzothiazole?
The canonical SMILES for 2-(13,13,13-triethoxytridecyltetrasulfanyl)-1,3-benzothiazole is CCOC(CCCCCCCCCCCCSSSSc1nc2ccccc2s1)(OCC)OCC.
What is the InChIKey of 2-(13,13,13-triethoxytridecyltetrasulfanyl)-1,3-benzothiazole?
The InChIKey is QYWBDHIQXYFGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO3S5/c1-4-28-26(29-5-2,30-6-3)21-17-13-11-9-7-8-10-12-14-18-22-31-34-35-33-25-27-23-19-15-16-20-24(23)32-25/h15-16,19-20H,4-14,17-18,21-22H2,1-3H3.
What are the key properties of 2-(13,13,13-triethoxytridecyltetrasulfanyl)-1,3-benzothiazole?
2-(13,13,13-triethoxytridecyltetrasulfanyl)-1,3-benzothiazole has a molecular weight of 577.97 g/mol, XLogP of 10.39, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(13,13,13-triethoxytridecyltetrasulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 151672568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).