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

C15H12ClN5S — CID 155144515

IUPACN'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-chlorobenzenecarboximidamide
SMILESN/C(=N\C(N)=N\c1nc2ccccc2s1)c1cccc(Cl)c1
InChIInChI=1S/C15H12ClN5S/c16-10-5-3-4-9(8-10)13(17)20-14(18)21-15-19-11-6-1-2-7-12(11)22-15/h1-8H,(H4,17,18,19,20,21)
InChIKeyYPUCEYBCRIOIFJ-UHFFFAOYSA-N
MW329.82 g/mol
LogP3.30
Rot. Bonds2

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

N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-chlorobenzenecarboximidamide (PubChem CID 155144515) has the molecular formula C15H12ClN5S and a molecular weight of 329.82 g/mol. Its IUPAC name is N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-chlorobenzenecarboximidamide.

Molecular Properties

Compound NameN'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-chlorobenzenecarboximidamide
PubChem CID155144515
Molecular FormulaC15H12ClN5S
Molecular Weight329.82 g/mol
Exact Mass329.05
IUPAC NameN'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-chlorobenzenecarboximidamide
SMILESN/C(=N\C(N)=N\c1nc2ccccc2s1)c1cccc(Cl)c1
InChIInChI=1S/C15H12ClN5S/c16-10-5-3-4-9(8-10)13(17)20-14(18)21-15-19-11-6-1-2-7-12(11)22-15/h1-8H,(H4,17,18,19,20,21)
InChIKeyYPUCEYBCRIOIFJ-UHFFFAOYSA-N
XLogP3.30
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.82
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-chlorobenzenecarboximidamide?
The IUPAC name of N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-chlorobenzenecarboximidamide (CID 155144515) is N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-chlorobenzenecarboximidamide.
What is the SMILES notation for N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-chlorobenzenecarboximidamide?
The canonical SMILES for N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-chlorobenzenecarboximidamide is N/C(=N\C(N)=N\c1nc2ccccc2s1)c1cccc(Cl)c1.
What is the InChIKey of N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-chlorobenzenecarboximidamide?
The InChIKey is YPUCEYBCRIOIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5S/c16-10-5-3-4-9(8-10)13(17)20-14(18)21-15-19-11-6-1-2-7-12(11)22-15/h1-8H,(H4,17,18,19,20,21).
What are the key properties of N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-chlorobenzenecarboximidamide?
N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-chlorobenzenecarboximidamide has a molecular weight of 329.82 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-chlorobenzenecarboximidamide is sourced from PubChem (CID 155144515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).