2,2,2-trichloro-N'-(6-chloro-1,3-benzothiazol-2-yl)ethanimidamide

C9H5Cl4N3S — CID 174165572

IUPAC2,2,2-trichloro-N'-(6-chloro-1,3-benzothiazol-2-yl)ethanimidamide
SMILESNC(=Nc1nc2ccc(Cl)cc2s1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H5Cl4N3S/c10-4-1-2-5-6(3-4)17-8(15-5)16-7(14)9(11,12)13/h1-3H,(H2,14,15,16)
InChIKeyFEESVAHMISUXIV-UHFFFAOYSA-N
MW329.04 g/mol
LogP4.31
Rot. Bonds1

About 2,2,2-trichloro-N'-(6-chloro-1,3-benzothiazol-2-yl)ethanimidamide

2,2,2-trichloro-N'-(6-chloro-1,3-benzothiazol-2-yl)ethanimidamide (PubChem CID 174165572) has the molecular formula C9H5Cl4N3S and a molecular weight of 329.04 g/mol. Its IUPAC name is 2,2,2-trichloro-N'-(6-chloro-1,3-benzothiazol-2-yl)ethanimidamide.

Molecular Properties

Compound Name2,2,2-trichloro-N'-(6-chloro-1,3-benzothiazol-2-yl)ethanimidamide
PubChem CID174165572
Molecular FormulaC9H5Cl4N3S
Molecular Weight329.04 g/mol
Exact Mass326.90
IUPAC Name2,2,2-trichloro-N'-(6-chloro-1,3-benzothiazol-2-yl)ethanimidamide
SMILESNC(=Nc1nc2ccc(Cl)cc2s1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H5Cl4N3S/c10-4-1-2-5-6(3-4)17-8(15-5)16-7(14)9(11,12)13/h1-3H,(H2,14,15,16)
InChIKeyFEESVAHMISUXIV-UHFFFAOYSA-N
XLogP4.31
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.04
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2,2,2-trichloro-N'-(6-chloro-1,3-benzothiazol-2-yl)ethanimidamide 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

2,2,2-trichloro-N'-(4,6-dichloro-1,3-benzothiazol-2-yl)ethanimidamide
CID 170692251
N'-(6-bromo-1,3-benzothiazol-2-yl)-2,2-dichlorobutanimidamide
CID 174165578
potassium 4-[(Z)-N-(6-chloro-1,3-benzothiazol-2-yl)-C-methylcarbonimidoyl]phenolate
CID 23696677
2-(6-amino-1,3-benzothiazol-2-yl)guanidine
CID 130005649
2-bromo-6-chloro-1,3-benzothiazole
CID 11499762
N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-chlorobenzenecarboximidamide
CID 155144515
6-chloro-2-iodo-1,3-benzothiazole
CID 18967167
4-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline
CID 577406
1-(6-chloro-1,3-benzothiazol-2-yl)-1-ethylurea
CID 70121045
6-chloro-2-(2-methylbutan-2-yl)-1,3-benzothiazole
CID 70828604
1-amino-3-(6-chloro-1,3-benzothiazol-2-yl)-2-methylpropan-2-ol
CID 79528548
6-chloro-N-(4-chlorophenyl)-1,3-benzothiazol-2-amine
CID 5044430

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N'-(6-chloro-1,3-benzothiazol-2-yl)ethanimidamide?
The IUPAC name of 2,2,2-trichloro-N'-(6-chloro-1,3-benzothiazol-2-yl)ethanimidamide (CID 174165572) is 2,2,2-trichloro-N'-(6-chloro-1,3-benzothiazol-2-yl)ethanimidamide.
What is the SMILES notation for 2,2,2-trichloro-N'-(6-chloro-1,3-benzothiazol-2-yl)ethanimidamide?
The canonical SMILES for 2,2,2-trichloro-N'-(6-chloro-1,3-benzothiazol-2-yl)ethanimidamide is NC(=Nc1nc2ccc(Cl)cc2s1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-N'-(6-chloro-1,3-benzothiazol-2-yl)ethanimidamide?
The InChIKey is FEESVAHMISUXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl4N3S/c10-4-1-2-5-6(3-4)17-8(15-5)16-7(14)9(11,12)13/h1-3H,(H2,14,15,16).
What are the key properties of 2,2,2-trichloro-N'-(6-chloro-1,3-benzothiazol-2-yl)ethanimidamide?
2,2,2-trichloro-N'-(6-chloro-1,3-benzothiazol-2-yl)ethanimidamide has a molecular weight of 329.04 g/mol, XLogP of 4.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N'-(6-chloro-1,3-benzothiazol-2-yl)ethanimidamide is sourced from PubChem (CID 174165572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).