1,3-benzothiazole-2-carbonyl(methanidyl)azanium

C9H8N2OS — CID 59280493

IUPAC1,3-benzothiazole-2-carbonyl(methanidyl)azanium
SMILES[CH2-][NH2+]C(=O)c1nc2ccccc2s1
InChIInChI=1S/C9H8N2OS/c1-10-8(12)9-11-6-4-2-3-5-7(6)13-9/h2-5H,1,10H2
InChIKeyRQHBDZQEWVZGRF-UHFFFAOYSA-N
MW192.24 g/mol
LogP0.79
Rot. Bonds1

About 1,3-benzothiazole-2-carbonyl(methanidyl)azanium

1,3-benzothiazole-2-carbonyl(methanidyl)azanium (PubChem CID 59280493) has the molecular formula C9H8N2OS and a molecular weight of 192.24 g/mol. Its IUPAC name is 1,3-benzothiazole-2-carbonyl(methanidyl)azanium.

Molecular Properties

Compound Name1,3-benzothiazole-2-carbonyl(methanidyl)azanium
PubChem CID59280493
Molecular FormulaC9H8N2OS
Molecular Weight192.24 g/mol
Exact Mass192.04
IUPAC Name1,3-benzothiazole-2-carbonyl(methanidyl)azanium
SMILES[CH2-][NH2+]C(=O)c1nc2ccccc2s1
InChIInChI=1S/C9H8N2OS/c1-10-8(12)9-11-6-4-2-3-5-7(6)13-9/h2-5H,1,10H2
InChIKeyRQHBDZQEWVZGRF-UHFFFAOYSA-N
XLogP0.79
TPSA46.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one
CID 51508743
sulfanyl 1,3-benzothiazole-2-carboxylate
CID 87987373
N-(diaminomethylidene)-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 22097901
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
N-phenyl-1,3-benzothiazole-2-carboxamide
CID 900706
1-(1,3-benzothiazol-2-yl)-1-hydroxyiminopropan-2-one
CID 135463874
(Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide
CID 59268188
1,3-benzothiazol-2-yl-(2-fluorophenyl)methanone
CID 83393932
[4-(1,3-benzothiazole-2-carbonyl)phenyl] acetate
CID 22373846
(E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-diphenylprop-2-en-1-one
CID 135494332
(2S)-2-amino-1-(1,3-benzothiazol-2-yl)-3-methylbutan-1-one
CID 10331599
1,3-benzothiazol-2-yl(thiophen-3-yl)methanone
CID 102192370

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole-2-carbonyl(methanidyl)azanium?
The IUPAC name of 1,3-benzothiazole-2-carbonyl(methanidyl)azanium (CID 59280493) is 1,3-benzothiazole-2-carbonyl(methanidyl)azanium.
What is the SMILES notation for 1,3-benzothiazole-2-carbonyl(methanidyl)azanium?
The canonical SMILES for 1,3-benzothiazole-2-carbonyl(methanidyl)azanium is [CH2-][NH2+]C(=O)c1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazole-2-carbonyl(methanidyl)azanium?
The InChIKey is RQHBDZQEWVZGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS/c1-10-8(12)9-11-6-4-2-3-5-7(6)13-9/h2-5H,1,10H2.
What are the key properties of 1,3-benzothiazole-2-carbonyl(methanidyl)azanium?
1,3-benzothiazole-2-carbonyl(methanidyl)azanium has a molecular weight of 192.24 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole-2-carbonyl(methanidyl)azanium is sourced from PubChem (CID 59280493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).