3-(5-methoxy-2-methylthieno[2,3-e][1,3]benzothiazol-1-ium-1-yl)propane-1-sulfonic acid

C14H16NO4S3+ — CID 2337330

IUPAC3-(5-methoxy-2-methylthieno[2,3-e][1,3]benzothiazol-1-ium-1-yl)propane-1-sulfonic acid
SMILESCOc1cc2sc(C)[n+](CCCS(=O)(=O)O)c2c2sccc12
InChIInChI=1S/C14H15NO4S3/c1-9-15(5-3-7-22(16,17)18)13-12(21-9)8-11(19-2)10-4-6-20-14(10)13/h4,6,8H,3,5,7H2,1-2H3/p+1
InChIKeyIQFDEOOVCOQEJX-UHFFFAOYSA-O
MW358.49 g/mol
LogP3.00
Rot. Bonds5

About 3-(5-methoxy-2-methylthieno[2,3-e][1,3]benzothiazol-1-ium-1-yl)propane-1-sulfonic acid

3-(5-methoxy-2-methylthieno[2,3-e][1,3]benzothiazol-1-ium-1-yl)propane-1-sulfonic acid (PubChem CID 2337330) has the molecular formula C14H16NO4S3+ and a molecular weight of 358.49 g/mol. Its IUPAC name is 3-(5-methoxy-2-methylthieno[2,3-e][1,3]benzothiazol-1-ium-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(5-methoxy-2-methylthieno[2,3-e][1,3]benzothiazol-1-ium-1-yl)propane-1-sulfonic acid
PubChem CID2337330
Molecular FormulaC14H16NO4S3+
Molecular Weight358.49 g/mol
Exact Mass358.02
IUPAC Name3-(5-methoxy-2-methylthieno[2,3-e][1,3]benzothiazol-1-ium-1-yl)propane-1-sulfonic acid
SMILESCOc1cc2sc(C)[n+](CCCS(=O)(=O)O)c2c2sccc12
InChIInChI=1S/C14H15NO4S3/c1-9-15(5-3-7-22(16,17)18)13-12(21-9)8-11(19-2)10-4-6-20-14(10)13/h4,6,8H,3,5,7H2,1-2H3/p+1
InChIKeyIQFDEOOVCOQEJX-UHFFFAOYSA-O
XLogP3.00
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-methylthieno[2,3-e][1,3]benzothiazol-1-ium-1-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(5-methoxy-2-methylthieno[2,3-e][1,3]benzothiazol-1-ium-1-yl)propane-1-sulfonic acid (CID 2337330) is 3-(5-methoxy-2-methylthieno[2,3-e][1,3]benzothiazol-1-ium-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(5-methoxy-2-methylthieno[2,3-e][1,3]benzothiazol-1-ium-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(5-methoxy-2-methylthieno[2,3-e][1,3]benzothiazol-1-ium-1-yl)propane-1-sulfonic acid is COc1cc2sc(C)[n+](CCCS(=O)(=O)O)c2c2sccc12.
What is the InChIKey of 3-(5-methoxy-2-methylthieno[2,3-e][1,3]benzothiazol-1-ium-1-yl)propane-1-sulfonic acid?
The InChIKey is IQFDEOOVCOQEJX-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15NO4S3/c1-9-15(5-3-7-22(16,17)18)13-12(21-9)8-11(19-2)10-4-6-20-14(10)13/h4,6,8H,3,5,7H2,1-2H3/p+1.
What are the key properties of 3-(5-methoxy-2-methylthieno[2,3-e][1,3]benzothiazol-1-ium-1-yl)propane-1-sulfonic acid?
3-(5-methoxy-2-methylthieno[2,3-e][1,3]benzothiazol-1-ium-1-yl)propane-1-sulfonic acid has a molecular weight of 358.49 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-2-methylthieno[2,3-e][1,3]benzothiazol-1-ium-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 2337330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).