4-benzo[e][1,3]benzothiazol-2-ylbut-3-yn-1-ol;propane-1-sulfonic acid

C18H19NO4S2 — CID 173310116

IUPAC4-benzo[e][1,3]benzothiazol-2-ylbut-3-yn-1-ol;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.OCCC#Cc1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C15H11NOS.C3H8O3S/c17-10-4-3-7-14-16-15-12-6-2-1-5-11(12)8-9-13(15)18-14;1-2-3-7(4,5)6/h1-2,5-6,8-9,17H,4,10H2;2-3H2,1H3,(H,4,5,6)
InChIKeyMICUZPBZXLAMPM-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.47
Rot. Bonds3

About 4-benzo[e][1,3]benzothiazol-2-ylbut-3-yn-1-ol;propane-1-sulfonic acid

4-benzo[e][1,3]benzothiazol-2-ylbut-3-yn-1-ol;propane-1-sulfonic acid (PubChem CID 173310116) has the molecular formula C18H19NO4S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-benzo[e][1,3]benzothiazol-2-ylbut-3-yn-1-ol;propane-1-sulfonic acid.

Molecular Properties

Compound Name4-benzo[e][1,3]benzothiazol-2-ylbut-3-yn-1-ol;propane-1-sulfonic acid
PubChem CID173310116
Molecular FormulaC18H19NO4S2
Molecular Weight377.49 g/mol
Exact Mass377.08
IUPAC Name4-benzo[e][1,3]benzothiazol-2-ylbut-3-yn-1-ol;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.OCCC#Cc1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C15H11NOS.C3H8O3S/c17-10-4-3-7-14-16-15-12-6-2-1-5-11(12)8-9-13(15)18-14;1-2-3-7(4,5)6/h1-2,5-6,8-9,17H,4,10H2;2-3H2,1H3,(H,4,5,6)
InChIKeyMICUZPBZXLAMPM-UHFFFAOYSA-N
XLogP3.47
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzo[e][1,3]benzothiazol-2-ylbut-3-yn-1-ol;propane-1-sulfonic acid?
The IUPAC name of 4-benzo[e][1,3]benzothiazol-2-ylbut-3-yn-1-ol;propane-1-sulfonic acid (CID 173310116) is 4-benzo[e][1,3]benzothiazol-2-ylbut-3-yn-1-ol;propane-1-sulfonic acid.
What is the SMILES notation for 4-benzo[e][1,3]benzothiazol-2-ylbut-3-yn-1-ol;propane-1-sulfonic acid?
The canonical SMILES for 4-benzo[e][1,3]benzothiazol-2-ylbut-3-yn-1-ol;propane-1-sulfonic acid is CCCS(=O)(=O)O.OCCC#Cc1nc2c(ccc3ccccc32)s1.
What is the InChIKey of 4-benzo[e][1,3]benzothiazol-2-ylbut-3-yn-1-ol;propane-1-sulfonic acid?
The InChIKey is MICUZPBZXLAMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NOS.C3H8O3S/c17-10-4-3-7-14-16-15-12-6-2-1-5-11(12)8-9-13(15)18-14;1-2-3-7(4,5)6/h1-2,5-6,8-9,17H,4,10H2;2-3H2,1H3,(H,4,5,6).
What are the key properties of 4-benzo[e][1,3]benzothiazol-2-ylbut-3-yn-1-ol;propane-1-sulfonic acid?
4-benzo[e][1,3]benzothiazol-2-ylbut-3-yn-1-ol;propane-1-sulfonic acid has a molecular weight of 377.49 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzo[e][1,3]benzothiazol-2-ylbut-3-yn-1-ol;propane-1-sulfonic acid is sourced from PubChem (CID 173310116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).