2-N'-(1,3-benzothiazol-2-yl)-6-chloropyridine-2,3-dicarboximidamide

C14H11ClN6S — CID 155621182

IUPAC2-N'-(1,3-benzothiazol-2-yl)-6-chloropyridine-2,3-dicarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)nc1/C(N)=N/c1nc2ccccc2s1
InChIInChI=1S/C14H11ClN6S/c15-10-6-5-7(12(16)17)11(20-10)13(18)21-14-19-8-3-1-2-4-9(8)22-14/h1-6H,(H3,16,17)(H2,18,19,21)
InChIKeyYNADBNNYKBJELO-UHFFFAOYSA-N
MW330.80 g/mol
LogP2.67
Rot. Bonds3

About 2-N'-(1,3-benzothiazol-2-yl)-6-chloropyridine-2,3-dicarboximidamide

2-N'-(1,3-benzothiazol-2-yl)-6-chloropyridine-2,3-dicarboximidamide (PubChem CID 155621182) has the molecular formula C14H11ClN6S and a molecular weight of 330.80 g/mol. Its IUPAC name is 2-N'-(1,3-benzothiazol-2-yl)-6-chloropyridine-2,3-dicarboximidamide.

Molecular Properties

Compound Name2-N'-(1,3-benzothiazol-2-yl)-6-chloropyridine-2,3-dicarboximidamide
PubChem CID155621182
Molecular FormulaC14H11ClN6S
Molecular Weight330.80 g/mol
Exact Mass330.05
IUPAC Name2-N'-(1,3-benzothiazol-2-yl)-6-chloropyridine-2,3-dicarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)nc1/C(N)=N/c1nc2ccccc2s1
InChIInChI=1S/C14H11ClN6S/c15-10-6-5-7(12(16)17)11(20-10)13(18)21-14-19-8-3-1-2-4-9(8)22-14/h1-6H,(H3,16,17)(H2,18,19,21)
InChIKeyYNADBNNYKBJELO-UHFFFAOYSA-N
XLogP2.67
TPSA114.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.80
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-N'-(1,3-benzothiazol-2-yl)-4-nitrobenzene-1,2-dicarboximidamide
CID 155621201
2-N'-(1,3-benzothiazol-2-yl)-3-nitrobenzene-1,2-dicarboximidamide
CID 155621202
N'-(1,3-benzothiazol-2-yl)pyridine-2-carboximidamide
CID 54598241
N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3,5-dichloropyridine-2-carboximidamide
CID 155144509
N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-chlorobenzenecarboximidamide
CID 155144515
N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-4-methoxybenzenecarboximidamide
CID 155144447
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-fluorobenzenecarboximidamide
CID 107118435
N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-bromobenzenecarboximidamide
CID 155144400
[(E)-1,3-benzothiazol-2-yldiazenyl]thiourea
CID 19154564
N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-methylpyridine-4-carboximidamide
CID 158774476
N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-prop-1-en-2-ylbenzenecarboximidamide
CID 159280923
trans-(1S,2S)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 123384351

Frequently Asked Questions

What is the IUPAC name of 2-N'-(1,3-benzothiazol-2-yl)-6-chloropyridine-2,3-dicarboximidamide?
The IUPAC name of 2-N'-(1,3-benzothiazol-2-yl)-6-chloropyridine-2,3-dicarboximidamide (CID 155621182) is 2-N'-(1,3-benzothiazol-2-yl)-6-chloropyridine-2,3-dicarboximidamide.
What is the SMILES notation for 2-N'-(1,3-benzothiazol-2-yl)-6-chloropyridine-2,3-dicarboximidamide?
The canonical SMILES for 2-N'-(1,3-benzothiazol-2-yl)-6-chloropyridine-2,3-dicarboximidamide is [H]/N=C(\N)c1ccc(Cl)nc1/C(N)=N/c1nc2ccccc2s1.
What is the InChIKey of 2-N'-(1,3-benzothiazol-2-yl)-6-chloropyridine-2,3-dicarboximidamide?
The InChIKey is YNADBNNYKBJELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN6S/c15-10-6-5-7(12(16)17)11(20-10)13(18)21-14-19-8-3-1-2-4-9(8)22-14/h1-6H,(H3,16,17)(H2,18,19,21).
What are the key properties of 2-N'-(1,3-benzothiazol-2-yl)-6-chloropyridine-2,3-dicarboximidamide?
2-N'-(1,3-benzothiazol-2-yl)-6-chloropyridine-2,3-dicarboximidamide has a molecular weight of 330.80 g/mol, XLogP of 2.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N'-(1,3-benzothiazol-2-yl)-6-chloropyridine-2,3-dicarboximidamide is sourced from PubChem (CID 155621182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).