3-[5-methoxy-2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

C14H19NO7S4 — CID 2827571

IUPAC3-[5-methoxy-2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
SMILESCOc1ccc2sc(SCCCS(=O)(=O)O)[n+](CCCS(=O)(=O)[O-])c2c1
InChIInChI=1S/C14H19NO7S4/c1-22-11-4-5-13-12(10-11)15(6-2-8-25(16,17)18)14(24-13)23-7-3-9-26(19,20)21/h4-5,10H,2-3,6-9H2,1H3,(H-,16,17,18,19,20,21)
InChIKeyMHQKHKBFHOLAMA-UHFFFAOYSA-N
MW441.57 g/mol
LogP1.50
Rot. Bonds10

About 3-[5-methoxy-2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

3-[5-methoxy-2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 2827571) has the molecular formula C14H19NO7S4 and a molecular weight of 441.57 g/mol. Its IUPAC name is 3-[5-methoxy-2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[5-methoxy-2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
PubChem CID2827571
Molecular FormulaC14H19NO7S4
Molecular Weight441.57 g/mol
Exact Mass441.00
IUPAC Name3-[5-methoxy-2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
SMILESCOc1ccc2sc(SCCCS(=O)(=O)O)[n+](CCCS(=O)(=O)[O-])c2c1
InChIInChI=1S/C14H19NO7S4/c1-22-11-4-5-13-12(10-11)15(6-2-8-25(16,17)18)14(24-13)23-7-3-9-26(19,20)21/h4-5,10H,2-3,6-9H2,1H3,(H-,16,17,18,19,20,21)
InChIKeyMHQKHKBFHOLAMA-UHFFFAOYSA-N
XLogP1.50
TPSA124.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[5-methoxy-2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (CID 2827571) is 3-[5-methoxy-2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[5-methoxy-2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[5-methoxy-2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is COc1ccc2sc(SCCCS(=O)(=O)O)[n+](CCCS(=O)(=O)[O-])c2c1.
What is the InChIKey of 3-[5-methoxy-2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The InChIKey is MHQKHKBFHOLAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO7S4/c1-22-11-4-5-13-12(10-11)15(6-2-8-25(16,17)18)14(24-13)23-7-3-9-26(19,20)21/h4-5,10H,2-3,6-9H2,1H3,(H-,16,17,18,19,20,21).
What are the key properties of 3-[5-methoxy-2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
3-[5-methoxy-2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 441.57 g/mol, XLogP of 1.50, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-2-(3-sulfopropylsulfanyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 2827571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).