2-methyl-6-(sulfinatoamino)-1,3-benzothiazole

C8H7N2O2S2- — CID 20746267

IUPAC2-methyl-6-(sulfinatoamino)-1,3-benzothiazole
SMILESCc1nc2ccc(NS(=O)[O-])cc2s1
InChIInChI=1S/C8H8N2O2S2/c1-5-9-7-3-2-6(10-14(11)12)4-8(7)13-5/h2-4,10H,1H3,(H,11,12)/p-1
InChIKeyJDNNWSWSCYHYNB-UHFFFAOYSA-M
MW227.29 g/mol
LogP1.81
Rot. Bonds2

About 2-methyl-6-(sulfinatoamino)-1,3-benzothiazole

2-methyl-6-(sulfinatoamino)-1,3-benzothiazole (PubChem CID 20746267) has the molecular formula C8H7N2O2S2- and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-methyl-6-(sulfinatoamino)-1,3-benzothiazole.

Molecular Properties

Compound Name2-methyl-6-(sulfinatoamino)-1,3-benzothiazole
PubChem CID20746267
Molecular FormulaC8H7N2O2S2-
Molecular Weight227.29 g/mol
Exact Mass227.00
IUPAC Name2-methyl-6-(sulfinatoamino)-1,3-benzothiazole
SMILESCc1nc2ccc(NS(=O)[O-])cc2s1
InChIInChI=1S/C8H8N2O2S2/c1-5-9-7-3-2-6(10-14(11)12)4-8(7)13-5/h2-4,10H,1H3,(H,11,12)/p-1
InChIKeyJDNNWSWSCYHYNB-UHFFFAOYSA-M
XLogP1.81
TPSA65.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-methylsulfinyl-1,3-benzothiazole;hydrate
CID 169128433
N-(1-cyclopropylethyl)-2-methyl-1,3-benzothiazol-6-amine
CID 43682682
N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfonylbenzenesulfonamide
CID 46534623
2-bromo-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 60651842
N-(2-methyl-1,3-benzothiazol-6-yl)ethenesulfonamide
CID 143666508
2-(cyclopentylamino)-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 60848317
1-(2-methyl-1,3-benzothiazol-6-yl)-3-propan-2-ylurea
CID 3566433
2-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 31529238
2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 43702545
2-N-(2-methyl-1,3-benzothiazol-6-yl)propane-1,2-diamine
CID 103388112
N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 43702522
4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674363

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(sulfinatoamino)-1,3-benzothiazole?
The IUPAC name of 2-methyl-6-(sulfinatoamino)-1,3-benzothiazole (CID 20746267) is 2-methyl-6-(sulfinatoamino)-1,3-benzothiazole.
What is the SMILES notation for 2-methyl-6-(sulfinatoamino)-1,3-benzothiazole?
The canonical SMILES for 2-methyl-6-(sulfinatoamino)-1,3-benzothiazole is Cc1nc2ccc(NS(=O)[O-])cc2s1.
What is the InChIKey of 2-methyl-6-(sulfinatoamino)-1,3-benzothiazole?
The InChIKey is JDNNWSWSCYHYNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8N2O2S2/c1-5-9-7-3-2-6(10-14(11)12)4-8(7)13-5/h2-4,10H,1H3,(H,11,12)/p-1.
What are the key properties of 2-methyl-6-(sulfinatoamino)-1,3-benzothiazole?
2-methyl-6-(sulfinatoamino)-1,3-benzothiazole has a molecular weight of 227.29 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(sulfinatoamino)-1,3-benzothiazole is sourced from PubChem (CID 20746267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).