N-(1,3-benzothiazol-2-ylimino)-N'-(2-chloroanilino)benzenecarboximidamide

C20H14ClN5S — CID 5024032

IUPACN-(1,3-benzothiazol-2-ylimino)-N'-(2-chloroanilino)benzenecarboximidamide
SMILESClc1ccccc1NN=C(/N=N/c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C20H14ClN5S/c21-15-10-4-5-11-16(15)23-24-19(14-8-2-1-3-9-14)25-26-20-22-17-12-6-7-13-18(17)27-20/h1-13,23H/b24-19?,26-25+
InChIKeyGQDJHWHUEKQYLR-DBQCWECDSA-N
MW391.89 g/mol
LogP6.51
Rot. Bonds4

About N-(1,3-benzothiazol-2-ylimino)-N'-(2-chloroanilino)benzenecarboximidamide

N-(1,3-benzothiazol-2-ylimino)-N'-(2-chloroanilino)benzenecarboximidamide (PubChem CID 5024032) has the molecular formula C20H14ClN5S and a molecular weight of 391.89 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylimino)-N'-(2-chloroanilino)benzenecarboximidamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylimino)-N'-(2-chloroanilino)benzenecarboximidamide
PubChem CID5024032
Molecular FormulaC20H14ClN5S
Molecular Weight391.89 g/mol
Exact Mass391.07
IUPAC NameN-(1,3-benzothiazol-2-ylimino)-N'-(2-chloroanilino)benzenecarboximidamide
SMILESClc1ccccc1NN=C(/N=N/c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C20H14ClN5S/c21-15-10-4-5-11-16(15)23-24-19(14-8-2-1-3-9-14)25-26-20-22-17-12-6-7-13-18(17)27-20/h1-13,23H/b24-19?,26-25+
InChIKeyGQDJHWHUEKQYLR-DBQCWECDSA-N
XLogP6.51
TPSA62.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.89
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-ylimino)-N'-(4-fluoroanilino)benzenecarboximidamide
CID 138757139
N'-anilino-N-(1,3-benzothiazol-2-ylimino)-2-hydroxybenzenecarboximidamide
CID 177407947
N-(1,3-benzothiazol-2-ylimino)-N'-(4-chloroanilino)ethanimidamide
CID 3912410
N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)thiophene-2-carboximidamide
CID 170458742
N-(1,3-benzothiazol-2-ylimino)-3-methoxy-N'-(4-nitroanilino)benzenecarboximidamide
CID 154521485
N-(benzhydrylideneamino)-2-chloroaniline
CID 11515058
N-(4,6-diphenylpyrimidin-2-yl)imino-N'-(2-methoxyanilino)benzenecarboximidamide
CID 3114987
N'-anilino-N-(4,6-dimethylpyrimidin-2-yl)iminobenzenecarboximidamide
CID 71393717
N'-(2-chloroanilino)benzenecarboximidamide
CID 134068294
(E)-N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)but-2-enimidamide
CID 7098721
ethyl (2Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-[(2-chlorophenyl)hydrazinylidene]acetate
CID 6323820
N-(2-chlorophenyl)-1,3-benzothiazole-2-carbothioamide
CID 886218

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylimino)-N'-(2-chloroanilino)benzenecarboximidamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylimino)-N'-(2-chloroanilino)benzenecarboximidamide (CID 5024032) is N-(1,3-benzothiazol-2-ylimino)-N'-(2-chloroanilino)benzenecarboximidamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylimino)-N'-(2-chloroanilino)benzenecarboximidamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylimino)-N'-(2-chloroanilino)benzenecarboximidamide is Clc1ccccc1NN=C(/N=N/c1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylimino)-N'-(2-chloroanilino)benzenecarboximidamide?
The InChIKey is GQDJHWHUEKQYLR-DBQCWECDSA-N. The full InChI is InChI=1S/C20H14ClN5S/c21-15-10-4-5-11-16(15)23-24-19(14-8-2-1-3-9-14)25-26-20-22-17-12-6-7-13-18(17)27-20/h1-13,23H/b24-19?,26-25+.
What are the key properties of N-(1,3-benzothiazol-2-ylimino)-N'-(2-chloroanilino)benzenecarboximidamide?
N-(1,3-benzothiazol-2-ylimino)-N'-(2-chloroanilino)benzenecarboximidamide has a molecular weight of 391.89 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylimino)-N'-(2-chloroanilino)benzenecarboximidamide is sourced from PubChem (CID 5024032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).