7-iodo-1,3-benzothiazol-6-amine

C7H5IN2S — CID 59283399

IUPAC7-iodo-1,3-benzothiazol-6-amine
SMILESNc1ccc2ncsc2c1I
InChIInChI=1S/C7H5IN2S/c8-6-4(9)1-2-5-7(6)11-3-10-5/h1-3H,9H2
InChIKeyBCYYTJMZHGBKFO-UHFFFAOYSA-N
MW276.10 g/mol
LogP2.48
Rot. Bonds

About 7-iodo-1,3-benzothiazol-6-amine

7-iodo-1,3-benzothiazol-6-amine (PubChem CID 59283399) has the molecular formula C7H5IN2S and a molecular weight of 276.10 g/mol. Its IUPAC name is 7-iodo-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name7-iodo-1,3-benzothiazol-6-amine
PubChem CID59283399
Molecular FormulaC7H5IN2S
Molecular Weight276.10 g/mol
Exact Mass275.92
IUPAC Name7-iodo-1,3-benzothiazol-6-amine
SMILESNc1ccc2ncsc2c1I
InChIInChI=1S/C7H5IN2S/c8-6-4(9)1-2-5-7(6)11-3-10-5/h1-3H,9H2
InChIKeyBCYYTJMZHGBKFO-UHFFFAOYSA-N
XLogP2.48
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.10
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-iodo-1,3-benzothiazol-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzothiazole
CID 7222
2,6-Benzothiazolediamine
CID 21504
4-(2-(6-Benzothiazolyl)diazenyl)-N,N-dimethylbenzenamine
CID 29080
6-Aminobenzothiazole
CID 68288
Benzothiazol-5-amine
CID 70749
2-Methyl-1,3-benzothiazol-6-amine
CID 762831
Benzothiazolium, 3-methyl-, iodide (1:1)
CID 2735081
Benzothiazolium, 3-ethyl-, iodide (1:1)
CID 10017139
2-Iodobenzothiazole
CID 827981
N,N,2-Trimethyl-1,3-benzothiazol-6-amine
CID 787095
2-Chloro-1,3-benzothiazol-6-amine
CID 10921203
6-Nitrobenzothiazole
CID 76256

Frequently Asked Questions

What is the IUPAC name of 7-iodo-1,3-benzothiazol-6-amine?
The IUPAC name of 7-iodo-1,3-benzothiazol-6-amine (CID 59283399) is 7-iodo-1,3-benzothiazol-6-amine.
What is the SMILES notation for 7-iodo-1,3-benzothiazol-6-amine?
The canonical SMILES for 7-iodo-1,3-benzothiazol-6-amine is Nc1ccc2ncsc2c1I.
What is the InChIKey of 7-iodo-1,3-benzothiazol-6-amine?
The InChIKey is BCYYTJMZHGBKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5IN2S/c8-6-4(9)1-2-5-7(6)11-3-10-5/h1-3H,9H2.
What are the key properties of 7-iodo-1,3-benzothiazol-6-amine?
7-iodo-1,3-benzothiazol-6-amine has a molecular weight of 276.10 g/mol, XLogP of 2.48, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-1,3-benzothiazol-6-amine is sourced from PubChem (CID 59283399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).