N-(1,3-benzothiazol-2-ylimino)-N'-(4-chloroanilino)ethanimidamide

C15H12ClN5S — CID 3912410

IUPACN-(1,3-benzothiazol-2-ylimino)-N'-(4-chloroanilino)ethanimidamide
SMILESCC(=NNc1ccc(Cl)cc1)/N=N/c1nc2ccccc2s1
InChIInChI=1S/C15H12ClN5S/c1-10(18-20-12-8-6-11(16)7-9-12)19-21-15-17-13-4-2-3-5-14(13)22-15/h2-9,20H,1H3/b18-10?,21-19+
InChIKeyMRBIOXCMRCXSCW-SKIJQUQGSA-N
MW329.82 g/mol
LogP5.48
Rot. Bonds3

About N-(1,3-benzothiazol-2-ylimino)-N'-(4-chloroanilino)ethanimidamide

N-(1,3-benzothiazol-2-ylimino)-N'-(4-chloroanilino)ethanimidamide (PubChem CID 3912410) has the molecular formula C15H12ClN5S and a molecular weight of 329.82 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylimino)-N'-(4-chloroanilino)ethanimidamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylimino)-N'-(4-chloroanilino)ethanimidamide
PubChem CID3912410
Molecular FormulaC15H12ClN5S
Molecular Weight329.82 g/mol
Exact Mass329.05
IUPAC NameN-(1,3-benzothiazol-2-ylimino)-N'-(4-chloroanilino)ethanimidamide
SMILESCC(=NNc1ccc(Cl)cc1)/N=N/c1nc2ccccc2s1
InChIInChI=1S/C15H12ClN5S/c1-10(18-20-12-8-6-11(16)7-9-12)19-21-15-17-13-4-2-3-5-14(13)22-15/h2-9,20H,1H3/b18-10?,21-19+
InChIKeyMRBIOXCMRCXSCW-SKIJQUQGSA-N
XLogP5.48
TPSA62.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.82
LogP ≤ 55.48
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'-(2-chloroanilino)benzenecarboximidamide
CID 5024032
(E)-N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)but-2-enimidamide
CID 7098721
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-(4-chlorophenyl)ethanehydrazonoyl chloride
CID 86039764
[(E)-1,3-benzothiazol-2-yldiazenyl]thiourea
CID 19154564
3-[(4-chlorophenyl)hydrazinylidene]butan-2-one
CID 4562553
3-(1,3-benzothiazol-2-yldiazenyl)-1-[(4-chlorophenyl)methyl]indol-2-ol
CID 4264321
(4E)-4-(1,3-benzothiazol-2-ylimino)butan-2-one
CID 21205395
methyl 2-[(2E)-2-(1,3-benzothiazol-2-ylimino)hydrazinyl]benzoate
CID 5367108

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylimino)-N'-(4-chloroanilino)ethanimidamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylimino)-N'-(4-chloroanilino)ethanimidamide (CID 3912410) is N-(1,3-benzothiazol-2-ylimino)-N'-(4-chloroanilino)ethanimidamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylimino)-N'-(4-chloroanilino)ethanimidamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylimino)-N'-(4-chloroanilino)ethanimidamide is CC(=NNc1ccc(Cl)cc1)/N=N/c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylimino)-N'-(4-chloroanilino)ethanimidamide?
The InChIKey is MRBIOXCMRCXSCW-SKIJQUQGSA-N. The full InChI is InChI=1S/C15H12ClN5S/c1-10(18-20-12-8-6-11(16)7-9-12)19-21-15-17-13-4-2-3-5-14(13)22-15/h2-9,20H,1H3/b18-10?,21-19+.
What are the key properties of N-(1,3-benzothiazol-2-ylimino)-N'-(4-chloroanilino)ethanimidamide?
N-(1,3-benzothiazol-2-ylimino)-N'-(4-chloroanilino)ethanimidamide has a molecular weight of 329.82 g/mol, XLogP of 5.48, 3 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'-(4-chloroanilino)ethanimidamide is sourced from PubChem (CID 3912410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).