2,4,5-triethyl-1,3-benzothiazole-6-sulfonic acid

C13H17NO3S2 — CID 141485017

IUPAC2,4,5-triethyl-1,3-benzothiazole-6-sulfonic acid
SMILESCCc1nc2c(CC)c(CC)c(S(=O)(=O)O)cc2s1
InChIInChI=1S/C13H17NO3S2/c1-4-8-9(5-2)13-10(18-12(6-3)14-13)7-11(8)19(15,16)17/h7H,4-6H2,1-3H3,(H,15,16,17)
InChIKeyCCPLGSJBPZJEHT-UHFFFAOYSA-N
MW299.42 g/mol
LogP3.23
Rot. Bonds4

About 2,4,5-triethyl-1,3-benzothiazole-6-sulfonic acid

2,4,5-triethyl-1,3-benzothiazole-6-sulfonic acid (PubChem CID 141485017) has the molecular formula C13H17NO3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 2,4,5-triethyl-1,3-benzothiazole-6-sulfonic acid.

Molecular Properties

Compound Name2,4,5-triethyl-1,3-benzothiazole-6-sulfonic acid
PubChem CID141485017
Molecular FormulaC13H17NO3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC Name2,4,5-triethyl-1,3-benzothiazole-6-sulfonic acid
SMILESCCc1nc2c(CC)c(CC)c(S(=O)(=O)O)cc2s1
InChIInChI=1S/C13H17NO3S2/c1-4-8-9(5-2)13-10(18-12(6-3)14-13)7-11(8)19(15,16)17/h7H,4-6H2,1-3H3,(H,15,16,17)
InChIKeyCCPLGSJBPZJEHT-UHFFFAOYSA-N
XLogP3.23
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-triethyl-1,3-benzothiazole-6-sulfonic acid?
The IUPAC name of 2,4,5-triethyl-1,3-benzothiazole-6-sulfonic acid (CID 141485017) is 2,4,5-triethyl-1,3-benzothiazole-6-sulfonic acid.
What is the SMILES notation for 2,4,5-triethyl-1,3-benzothiazole-6-sulfonic acid?
The canonical SMILES for 2,4,5-triethyl-1,3-benzothiazole-6-sulfonic acid is CCc1nc2c(CC)c(CC)c(S(=O)(=O)O)cc2s1.
What is the InChIKey of 2,4,5-triethyl-1,3-benzothiazole-6-sulfonic acid?
The InChIKey is CCPLGSJBPZJEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S2/c1-4-8-9(5-2)13-10(18-12(6-3)14-13)7-11(8)19(15,16)17/h7H,4-6H2,1-3H3,(H,15,16,17).
What are the key properties of 2,4,5-triethyl-1,3-benzothiazole-6-sulfonic acid?
2,4,5-triethyl-1,3-benzothiazole-6-sulfonic acid has a molecular weight of 299.42 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-triethyl-1,3-benzothiazole-6-sulfonic acid is sourced from PubChem (CID 141485017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).