2-amino-5-methyl-1,3-benzothiazole-4-sulfonic acid

C8H8N2O3S2 — CID 21424583

IUPAC2-amino-5-methyl-1,3-benzothiazole-4-sulfonic acid
SMILESCc1ccc2sc(N)nc2c1S(=O)(=O)O
InChIInChI=1S/C8H8N2O3S2/c1-4-2-3-5-6(10-8(9)14-5)7(4)15(11,12)13/h2-3H,1H3,(H2,9,10)(H,11,12,13)
InChIKeyPGOTWXIBPRHVIP-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.43
Rot. Bonds1

About 2-amino-5-methyl-1,3-benzothiazole-4-sulfonic acid

2-amino-5-methyl-1,3-benzothiazole-4-sulfonic acid (PubChem CID 21424583) has the molecular formula C8H8N2O3S2 and a molecular weight of 244.30 g/mol. Its IUPAC name is 2-amino-5-methyl-1,3-benzothiazole-4-sulfonic acid.

Molecular Properties

Compound Name2-amino-5-methyl-1,3-benzothiazole-4-sulfonic acid
PubChem CID21424583
Molecular FormulaC8H8N2O3S2
Molecular Weight244.30 g/mol
Exact Mass244.00
IUPAC Name2-amino-5-methyl-1,3-benzothiazole-4-sulfonic acid
SMILESCc1ccc2sc(N)nc2c1S(=O)(=O)O
InChIInChI=1S/C8H8N2O3S2/c1-4-2-3-5-6(10-8(9)14-5)7(4)15(11,12)13/h2-3H,1H3,(H2,9,10)(H,11,12,13)
InChIKeyPGOTWXIBPRHVIP-UHFFFAOYSA-N
XLogP1.43
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-methyl-1,3-benzothiazol-2-amine
CID 1180481
4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-amine;hydrochloride
CID 153383265
potassium;2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid;azanide
CID 143103567
2-amino-4-methyl-1,3-benzothiazol-7-ol
CID 171560062
2-[2-(4-aminophenyl)-1,3-benzothiazol-4-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
CID 101318495
ethyl 2-amino-1,3-benzothiazole-4-carboxylate
CID 19894837
2-amino-6-methoxybenzo[e][1,3]benzothiazole-4,7,8-trisulfonic acid
CID 142403397
5-bromo-4-fluoro-1,3-benzothiazol-2-amine;ethane
CID 143917595
2,6-dimethyl-3-sulfamoylbenzenesulfonic acid
CID 174875522
2,6-dimethylbenzenesulfonic acid;pyrimidine
CID 175398711
(2-amino-4-methyl-1,3-benzothiazol-6-yl) acetate
CID 174710079
calcium;2,6-dimethylbenzenesulfonic acid;hydride
CID 174636725

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methyl-1,3-benzothiazole-4-sulfonic acid?
The IUPAC name of 2-amino-5-methyl-1,3-benzothiazole-4-sulfonic acid (CID 21424583) is 2-amino-5-methyl-1,3-benzothiazole-4-sulfonic acid.
What is the SMILES notation for 2-amino-5-methyl-1,3-benzothiazole-4-sulfonic acid?
The canonical SMILES for 2-amino-5-methyl-1,3-benzothiazole-4-sulfonic acid is Cc1ccc2sc(N)nc2c1S(=O)(=O)O.
What is the InChIKey of 2-amino-5-methyl-1,3-benzothiazole-4-sulfonic acid?
The InChIKey is PGOTWXIBPRHVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3S2/c1-4-2-3-5-6(10-8(9)14-5)7(4)15(11,12)13/h2-3H,1H3,(H2,9,10)(H,11,12,13).
What are the key properties of 2-amino-5-methyl-1,3-benzothiazole-4-sulfonic acid?
2-amino-5-methyl-1,3-benzothiazole-4-sulfonic acid has a molecular weight of 244.30 g/mol, XLogP of 1.43, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methyl-1,3-benzothiazole-4-sulfonic acid is sourced from PubChem (CID 21424583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).