2-(2-methylbenzo[g][1,3]benzothiazol-3-ium-3-yl)acetic acid

C14H12NO2S+ — CID 90179012

IUPAC2-(2-methylbenzo[g][1,3]benzothiazol-3-ium-3-yl)acetic acid
SMILESCc1sc2c3ccccc3ccc2[n+]1CC(=O)O
InChIInChI=1S/C14H11NO2S/c1-9-15(8-13(16)17)12-7-6-10-4-2-3-5-11(10)14(12)18-9/h2-7H,8H2,1H3/p+1
InChIKeyQXXBWRLCEGMUHN-UHFFFAOYSA-O
MW258.32 g/mol
LogP2.74
Rot. Bonds2

About 2-(2-methylbenzo[g][1,3]benzothiazol-3-ium-3-yl)acetic acid

2-(2-methylbenzo[g][1,3]benzothiazol-3-ium-3-yl)acetic acid (PubChem CID 90179012) has the molecular formula C14H12NO2S+ and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(2-methylbenzo[g][1,3]benzothiazol-3-ium-3-yl)acetic acid.

Molecular Properties

Compound Name2-(2-methylbenzo[g][1,3]benzothiazol-3-ium-3-yl)acetic acid
PubChem CID90179012
Molecular FormulaC14H12NO2S+
Molecular Weight258.32 g/mol
Exact Mass258.06
IUPAC Name2-(2-methylbenzo[g][1,3]benzothiazol-3-ium-3-yl)acetic acid
SMILESCc1sc2c3ccccc3ccc2[n+]1CC(=O)O
InChIInChI=1S/C14H11NO2S/c1-9-15(8-13(16)17)12-7-6-10-4-2-3-5-11(10)14(12)18-9/h2-7H,8H2,1H3/p+1
InChIKeyQXXBWRLCEGMUHN-UHFFFAOYSA-O
XLogP2.74
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbenzo[g][1,3]benzothiazol-3-ium-3-yl)acetic acid?
The IUPAC name of 2-(2-methylbenzo[g][1,3]benzothiazol-3-ium-3-yl)acetic acid (CID 90179012) is 2-(2-methylbenzo[g][1,3]benzothiazol-3-ium-3-yl)acetic acid.
What is the SMILES notation for 2-(2-methylbenzo[g][1,3]benzothiazol-3-ium-3-yl)acetic acid?
The canonical SMILES for 2-(2-methylbenzo[g][1,3]benzothiazol-3-ium-3-yl)acetic acid is Cc1sc2c3ccccc3ccc2[n+]1CC(=O)O.
What is the InChIKey of 2-(2-methylbenzo[g][1,3]benzothiazol-3-ium-3-yl)acetic acid?
The InChIKey is QXXBWRLCEGMUHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H11NO2S/c1-9-15(8-13(16)17)12-7-6-10-4-2-3-5-11(10)14(12)18-9/h2-7H,8H2,1H3/p+1.
What are the key properties of 2-(2-methylbenzo[g][1,3]benzothiazol-3-ium-3-yl)acetic acid?
2-(2-methylbenzo[g][1,3]benzothiazol-3-ium-3-yl)acetic acid has a molecular weight of 258.32 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbenzo[g][1,3]benzothiazol-3-ium-3-yl)acetic acid is sourced from PubChem (CID 90179012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).