2-amino-2,3-dihydrobenzo[g][1,3]benzothiazole-6,8-disulfonic acid

C11H10N2O6S3 — CID 143889828

IUPAC2-amino-2,3-dihydrobenzo[g][1,3]benzothiazole-6,8-disulfonic acid
SMILESNC1Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2S1
InChIInChI=1S/C11H10N2O6S3/c12-11-13-8-2-1-6-7(10(8)20-11)3-5(21(14,15)16)4-9(6)22(17,18)19/h1-4,11,13H,12H2,(H,14,15,16)(H,17,18,19)
InChIKeyHOTCFXZBECDCON-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.09
Rot. Bonds2

About 2-amino-2,3-dihydrobenzo[g][1,3]benzothiazole-6,8-disulfonic acid

2-amino-2,3-dihydrobenzo[g][1,3]benzothiazole-6,8-disulfonic acid (PubChem CID 143889828) has the molecular formula C11H10N2O6S3 and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-amino-2,3-dihydrobenzo[g][1,3]benzothiazole-6,8-disulfonic acid.

Molecular Properties

Compound Name2-amino-2,3-dihydrobenzo[g][1,3]benzothiazole-6,8-disulfonic acid
PubChem CID143889828
Molecular FormulaC11H10N2O6S3
Molecular Weight362.41 g/mol
Exact Mass361.97
IUPAC Name2-amino-2,3-dihydrobenzo[g][1,3]benzothiazole-6,8-disulfonic acid
SMILESNC1Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2S1
InChIInChI=1S/C11H10N2O6S3/c12-11-13-8-2-1-6-7(10(8)20-11)3-5(21(14,15)16)4-9(6)22(17,18)19/h1-4,11,13H,12H2,(H,14,15,16)(H,17,18,19)
InChIKeyHOTCFXZBECDCON-UHFFFAOYSA-N
XLogP1.09
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-2,3-dihydrobenzo[g][1,3]benzothiazole-6,8-disulfonic acid?
The IUPAC name of 2-amino-2,3-dihydrobenzo[g][1,3]benzothiazole-6,8-disulfonic acid (CID 143889828) is 2-amino-2,3-dihydrobenzo[g][1,3]benzothiazole-6,8-disulfonic acid.
What is the SMILES notation for 2-amino-2,3-dihydrobenzo[g][1,3]benzothiazole-6,8-disulfonic acid?
The canonical SMILES for 2-amino-2,3-dihydrobenzo[g][1,3]benzothiazole-6,8-disulfonic acid is NC1Nc2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2S1.
What is the InChIKey of 2-amino-2,3-dihydrobenzo[g][1,3]benzothiazole-6,8-disulfonic acid?
The InChIKey is HOTCFXZBECDCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O6S3/c12-11-13-8-2-1-6-7(10(8)20-11)3-5(21(14,15)16)4-9(6)22(17,18)19/h1-4,11,13H,12H2,(H,14,15,16)(H,17,18,19).
What are the key properties of 2-amino-2,3-dihydrobenzo[g][1,3]benzothiazole-6,8-disulfonic acid?
2-amino-2,3-dihydrobenzo[g][1,3]benzothiazole-6,8-disulfonic acid has a molecular weight of 362.41 g/mol, XLogP of 1.09, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2,3-dihydrobenzo[g][1,3]benzothiazole-6,8-disulfonic acid is sourced from PubChem (CID 143889828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).