6-amino-3H-1,3-benzothiazol-2-one

C7H6N2OS — CID 6453329

IUPAC6-amino-3H-1,3-benzothiazol-2-one
SMILESNc1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C7H6N2OS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,8H2,(H,9,10)
InChIKeyCLYCLRFHPKKUBR-UHFFFAOYSA-N
MW166.21 g/mol
LogP1.17
Rot. Bonds

About 6-amino-3H-1,3-benzothiazol-2-one

6-amino-3H-1,3-benzothiazol-2-one (PubChem CID 6453329) has the molecular formula C7H6N2OS and a molecular weight of 166.21 g/mol. Its IUPAC name is 6-amino-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-amino-3H-1,3-benzothiazol-2-one
PubChem CID6453329
Molecular FormulaC7H6N2OS
Molecular Weight166.21 g/mol
Exact Mass166.02
IUPAC Name6-amino-3H-1,3-benzothiazol-2-one
SMILESNc1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C7H6N2OS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,8H2,(H,9,10)
InChIKeyCLYCLRFHPKKUBR-UHFFFAOYSA-N
XLogP1.17
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.21
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Mercaptobenzothiazole
CID 697993
Benzothiazolone
CID 13625
6-Amino-2-mercaptobenzothiazole
CID 853584
2(3H)-Benzothiazolethione, 6-nitro-
CID 947375
2-Benzothiazolinone, 6-fluoro-
CID 44667
2(3H)-Benzothiazolone, 6-nitro-
CID 641571
3-methyl-6-amino-2(3H)-benzothiazolone
CID 10442296
2(3H)-Benzothiazolone, 3-methyl-
CID 76031
Zinc di(benzothiazol-2-yl) disulphide
CID 21930509
1-(2-fluorophenyl)-3-(2-thioxo-3H-1,3-benzothiazol-6-yl)urea
CID 3003893
N-(2-Sulfanylidene-2,3-dihydro-1,3-benzothiazol-6-yl)acetamide
CID 4523341
2(3h)-benzothiazolethione, zinc salt
CID 3000735

Frequently Asked Questions

What is the IUPAC name of 6-amino-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-amino-3H-1,3-benzothiazol-2-one (CID 6453329) is 6-amino-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-amino-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-amino-3H-1,3-benzothiazol-2-one is Nc1ccc2[nH]c(=O)sc2c1.
What is the InChIKey of 6-amino-3H-1,3-benzothiazol-2-one?
The InChIKey is CLYCLRFHPKKUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2OS/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,8H2,(H,9,10).
What are the key properties of 6-amino-3H-1,3-benzothiazol-2-one?
6-amino-3H-1,3-benzothiazol-2-one has a molecular weight of 166.21 g/mol, XLogP of 1.17, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 6453329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).