N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-4-methoxybenzenecarboximidamide

C16H15N5OS — CID 155144447

IUPACN'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-4-methoxybenzenecarboximidamide
SMILESCOc1ccc(/C(N)=N/C(N)=N/c2nc3ccccc3s2)cc1
InChIInChI=1S/C16H15N5OS/c1-22-11-8-6-10(7-9-11)14(17)20-15(18)21-16-19-12-4-2-3-5-13(12)23-16/h2-9H,1H3,(H4,17,18,19,20,21)
InChIKeySUEGURWIMFXJIB-UHFFFAOYSA-N
MW325.40 g/mol
LogP2.66
Rot. Bonds3

About N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-4-methoxybenzenecarboximidamide

N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-4-methoxybenzenecarboximidamide (PubChem CID 155144447) has the molecular formula C16H15N5OS and a molecular weight of 325.40 g/mol. Its IUPAC name is N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-4-methoxybenzenecarboximidamide.

Molecular Properties

Compound NameN'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-4-methoxybenzenecarboximidamide
PubChem CID155144447
Molecular FormulaC16H15N5OS
Molecular Weight325.40 g/mol
Exact Mass325.10
IUPAC NameN'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-4-methoxybenzenecarboximidamide
SMILESCOc1ccc(/C(N)=N/C(N)=N/c2nc3ccccc3s2)cc1
InChIInChI=1S/C16H15N5OS/c1-22-11-8-6-10(7-9-11)14(17)20-15(18)21-16-19-12-4-2-3-5-13(12)23-16/h2-9H,1H3,(H4,17,18,19,20,21)
InChIKeySUEGURWIMFXJIB-UHFFFAOYSA-N
XLogP2.66
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-chlorobenzenecarboximidamide
CID 155144515
N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-bromobenzenecarboximidamide
CID 155144400
4-methoxy-N'-[(E)-N'-(4-methyl-1,3-thiazol-2-yl)carbamimidoyl]benzenecarboximidamide
CID 155144480
N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3,5-dichloropyridine-2-carboximidamide
CID 155144509
N'-(1,3-benzothiazol-2-yl)pyridine-2-carboximidamide
CID 54598241
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
N'-(6-methoxy-1,3-benzothiazol-2-yl)-N-(4-methylphenyl)benzenecarboximidamide
CID 56730349
1,3-benzothiazol-2-yl-(4-methoxyphenyl)methanol
CID 647548
(E)-N-(1,3-benzothiazol-2-ylimino)-N'-(4-methoxyanilino)but-2-enimidamide
CID 7098721
N'-hydroxy-4-methoxybenzenecarboximidamide
CID 5374066

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-4-methoxybenzenecarboximidamide?
The IUPAC name of N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-4-methoxybenzenecarboximidamide (CID 155144447) is N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-4-methoxybenzenecarboximidamide.
What is the SMILES notation for N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-4-methoxybenzenecarboximidamide?
The canonical SMILES for N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-4-methoxybenzenecarboximidamide is COc1ccc(/C(N)=N/C(N)=N/c2nc3ccccc3s2)cc1.
What is the InChIKey of N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-4-methoxybenzenecarboximidamide?
The InChIKey is SUEGURWIMFXJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5OS/c1-22-11-8-6-10(7-9-11)14(17)20-15(18)21-16-19-12-4-2-3-5-13(12)23-16/h2-9H,1H3,(H4,17,18,19,20,21).
What are the key properties of N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-4-methoxybenzenecarboximidamide?
N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-4-methoxybenzenecarboximidamide has a molecular weight of 325.40 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-4-methoxybenzenecarboximidamide is sourced from PubChem (CID 155144447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).