(E)-N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)but-2-enimidamide

C18H17N5OS — CID 7098721

IUPAC(E)-N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)but-2-enimidamide
SMILESC/C=C/C(=NNc1ccc(OC)cc1)/N=N/c1nc2ccccc2s1
InChIInChI=1S/C18H17N5OS/c1-3-6-17(21-20-13-9-11-14(24-2)12-10-13)22-23-18-19-15-7-4-5-8-16(15)25-18/h3-12,20H,1-2H3/b6-3+,21-17?,23-22+
InChIKeyINHBOXBOKQCOEC-QSYZZIIUSA-N
MW351.44 g/mol
LogP5.39
Rot. Bonds5

About (E)-N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)but-2-enimidamide

(E)-N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)but-2-enimidamide (PubChem CID 7098721) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is (E)-N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)but-2-enimidamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)but-2-enimidamide
PubChem CID7098721
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name(E)-N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)but-2-enimidamide
SMILESC/C=C/C(=NNc1ccc(OC)cc1)/N=N/c1nc2ccccc2s1
InChIInChI=1S/C18H17N5OS/c1-3-6-17(21-20-13-9-11-14(24-2)12-10-13)22-23-18-19-15-7-4-5-8-16(15)25-18/h3-12,20H,1-2H3/b6-3+,21-17?,23-22+
InChIKeyINHBOXBOKQCOEC-QSYZZIIUSA-N
XLogP5.39
TPSA71.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.44
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxyanilino)thiophene-2-carboximidamide
CID 170458742
N-(1,3-benzothiazol-2-ylimino)-N'-(4-chloroanilino)ethanimidamide
CID 3912410
N-(1,3-benzothiazol-2-ylimino)-3-methoxy-N'-(4-nitroanilino)benzenecarboximidamide
CID 154521485
N-(1,3-benzothiazol-2-ylimino)-N'-(4-fluoroanilino)benzenecarboximidamide
CID 138757139
N'-anilino-N-(1,3-benzothiazol-2-ylimino)-2-hydroxybenzenecarboximidamide
CID 177407947
1,3-benzothiazol-2-yl (1Z)-N-(4-methoxyanilino)-2-oxopropanimidothioate
CID 53242492
N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-4-methoxybenzenecarboximidamide
CID 155144447
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7733790
N'-(6-methoxy-1,3-benzothiazol-2-yl)-N-(4-methylphenyl)benzenecarboximidamide
CID 56730349
N-(4-methoxyphenyl)-1,3-benzothiazole-2-carboxamide
CID 724615
N-(1,3-benzothiazol-2-yl)ethanimine
CID 1083282
N-(1,3-benzothiazol-2-ylimino)-N'-(2-chloroanilino)benzenecarboximidamide
CID 5024032

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)but-2-enimidamide?
The IUPAC name of (E)-N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)but-2-enimidamide (CID 7098721) is (E)-N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)but-2-enimidamide.
What is the SMILES notation for (E)-N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)but-2-enimidamide?
The canonical SMILES for (E)-N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)but-2-enimidamide is C/C=C/C(=NNc1ccc(OC)cc1)/N=N/c1nc2ccccc2s1.
What is the InChIKey of (E)-N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)but-2-enimidamide?
The InChIKey is INHBOXBOKQCOEC-QSYZZIIUSA-N. The full InChI is InChI=1S/C18H17N5OS/c1-3-6-17(21-20-13-9-11-14(24-2)12-10-13)22-23-18-19-15-7-4-5-8-16(15)25-18/h3-12,20H,1-2H3/b6-3+,21-17?,23-22+.
What are the key properties of (E)-N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)but-2-enimidamide?
(E)-N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)but-2-enimidamide has a molecular weight of 351.44 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)but-2-enimidamide is sourced from PubChem (CID 7098721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).