N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)thiophene-2-carboximidamide

C19H15N5OS2 — CID 170458742

IUPACN-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)thiophene-2-carboximidamide
SMILESCOc1ccc(NN=C(/N=N/c2nc3ccccc3s2)c2cccs2)cc1
InChIInChI=1S/C19H15N5OS2/c1-25-14-10-8-13(9-11-14)21-22-18(17-7-4-12-26-17)23-24-19-20-15-5-2-3-6-16(15)27-19/h2-12,21H,1H3/b22-18?,24-23+
InChIKeyFEJNQHHGANFTMO-DYYCZBJJSA-N
MW393.50 g/mol
LogP5.92
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)thiophene-2-carboximidamide

N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)thiophene-2-carboximidamide (PubChem CID 170458742) has the molecular formula C19H15N5OS2 and a molecular weight of 393.50 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)thiophene-2-carboximidamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)thiophene-2-carboximidamide
PubChem CID170458742
Molecular FormulaC19H15N5OS2
Molecular Weight393.50 g/mol
Exact Mass393.07
IUPAC NameN-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)thiophene-2-carboximidamide
SMILESCOc1ccc(NN=C(/N=N/c2nc3ccccc3s2)c2cccs2)cc1
InChIInChI=1S/C19H15N5OS2/c1-25-14-10-8-13(9-11-14)21-22-18(17-7-4-12-26-17)23-24-19-20-15-5-2-3-6-16(15)27-19/h2-12,21H,1H3/b22-18?,24-23+
InChIKeyFEJNQHHGANFTMO-DYYCZBJJSA-N
XLogP5.92
TPSA71.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.50
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(E)-N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)but-2-enimidamide
CID 7098721
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
N-(1,3-benzothiazol-2-ylimino)-N'-(4-chloroanilino)ethanimidamide
CID 3912410
N-(1,3-benzothiazol-2-ylimino)-N'-(2-chloroanilino)benzenecarboximidamide
CID 5024032
1,3-benzothiazol-2-yl (1Z)-N-(4-methoxyanilino)-2-oxopropanimidothioate
CID 53242492
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-ylmethyl)thiophene-2-carboxamide
CID 18110672
N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-4-methoxybenzenecarboximidamide
CID 155144447
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7615801

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)thiophene-2-carboximidamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)thiophene-2-carboximidamide (CID 170458742) is N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)thiophene-2-carboximidamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)thiophene-2-carboximidamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)thiophene-2-carboximidamide is COc1ccc(NN=C(/N=N/c2nc3ccccc3s2)c2cccs2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)thiophene-2-carboximidamide?
The InChIKey is FEJNQHHGANFTMO-DYYCZBJJSA-N. The full InChI is InChI=1S/C19H15N5OS2/c1-25-14-10-8-13(9-11-14)21-22-18(17-7-4-12-26-17)23-24-19-20-15-5-2-3-6-16(15)27-19/h2-12,21H,1H3/b22-18?,24-23+.
What are the key properties of N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)thiophene-2-carboximidamide?
N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)thiophene-2-carboximidamide has a molecular weight of 393.50 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)thiophene-2-carboximidamide is sourced from PubChem (CID 170458742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).