2-amino-6-methoxybenzo[e][1,3]benzothiazole-4,7,8-trisulfonic acid

C12H10N2O10S4 — CID 142403397

IUPAC2-amino-6-methoxybenzo[e][1,3]benzothiazole-4,7,8-trisulfonic acid
SMILESCOc1c(S(=O)(=O)O)c(S(=O)(=O)O)cc2c1cc(S(=O)(=O)O)c1sc(N)nc12
InChIInChI=1S/C12H10N2O10S4/c1-24-9-5-3-6(26(15,16)17)10-8(14-12(13)25-10)4(5)2-7(27(18,19)20)11(9)28(21,22)23/h2-3H,1H3,(H2,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)
InChIKeyFQIZBWQEVWNYSU-UHFFFAOYSA-N
MW470.48 g/mol
LogP0.78
Rot. Bonds4

About 2-amino-6-methoxybenzo[e][1,3]benzothiazole-4,7,8-trisulfonic acid

2-amino-6-methoxybenzo[e][1,3]benzothiazole-4,7,8-trisulfonic acid (PubChem CID 142403397) has the molecular formula C12H10N2O10S4 and a molecular weight of 470.48 g/mol. Its IUPAC name is 2-amino-6-methoxybenzo[e][1,3]benzothiazole-4,7,8-trisulfonic acid.

Molecular Properties

Compound Name2-amino-6-methoxybenzo[e][1,3]benzothiazole-4,7,8-trisulfonic acid
PubChem CID142403397
Molecular FormulaC12H10N2O10S4
Molecular Weight470.48 g/mol
Exact Mass469.92
IUPAC Name2-amino-6-methoxybenzo[e][1,3]benzothiazole-4,7,8-trisulfonic acid
SMILESCOc1c(S(=O)(=O)O)c(S(=O)(=O)O)cc2c1cc(S(=O)(=O)O)c1sc(N)nc12
InChIInChI=1S/C12H10N2O10S4/c1-24-9-5-3-6(26(15,16)17)10-8(14-12(13)25-10)4(5)2-7(27(18,19)20)11(9)28(21,22)23/h2-3H,1H3,(H2,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)
InChIKeyFQIZBWQEVWNYSU-UHFFFAOYSA-N
XLogP0.78
TPSA211.25 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-amino-6-methoxybenzo[e][1,3]benzothiazole-4,7,8-trisulfonic acid?
The IUPAC name of 2-amino-6-methoxybenzo[e][1,3]benzothiazole-4,7,8-trisulfonic acid (CID 142403397) is 2-amino-6-methoxybenzo[e][1,3]benzothiazole-4,7,8-trisulfonic acid.
What is the SMILES notation for 2-amino-6-methoxybenzo[e][1,3]benzothiazole-4,7,8-trisulfonic acid?
The canonical SMILES for 2-amino-6-methoxybenzo[e][1,3]benzothiazole-4,7,8-trisulfonic acid is COc1c(S(=O)(=O)O)c(S(=O)(=O)O)cc2c1cc(S(=O)(=O)O)c1sc(N)nc12.
What is the InChIKey of 2-amino-6-methoxybenzo[e][1,3]benzothiazole-4,7,8-trisulfonic acid?
The InChIKey is FQIZBWQEVWNYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O10S4/c1-24-9-5-3-6(26(15,16)17)10-8(14-12(13)25-10)4(5)2-7(27(18,19)20)11(9)28(21,22)23/h2-3H,1H3,(H2,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23).
What are the key properties of 2-amino-6-methoxybenzo[e][1,3]benzothiazole-4,7,8-trisulfonic acid?
2-amino-6-methoxybenzo[e][1,3]benzothiazole-4,7,8-trisulfonic acid has a molecular weight of 470.48 g/mol, XLogP of 0.78, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-methoxybenzo[e][1,3]benzothiazole-4,7,8-trisulfonic acid is sourced from PubChem (CID 142403397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).