2-(benzenesulfonyl)-1-(1,3-benzothiazol-2-yl)guanidine

C14H12N4O2S2 — CID 155815563

IUPAC2-(benzenesulfonyl)-1-(1,3-benzothiazol-2-yl)guanidine
SMILESN/C(=N\S(=O)(=O)c1ccccc1)Nc1nc2ccccc2s1
InChIInChI=1S/C14H12N4O2S2/c15-13(18-22(19,20)10-6-2-1-3-7-10)17-14-16-11-8-4-5-9-12(11)21-14/h1-9H,(H3,15,16,17,18)
InChIKeyMNYXCCUWECJEKM-UHFFFAOYSA-N
MW332.41 g/mol
LogP2.41
Rot. Bonds3

About 2-(benzenesulfonyl)-1-(1,3-benzothiazol-2-yl)guanidine

2-(benzenesulfonyl)-1-(1,3-benzothiazol-2-yl)guanidine (PubChem CID 155815563) has the molecular formula C14H12N4O2S2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-(1,3-benzothiazol-2-yl)guanidine.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-(1,3-benzothiazol-2-yl)guanidine
PubChem CID155815563
Molecular FormulaC14H12N4O2S2
Molecular Weight332.41 g/mol
Exact Mass332.04
IUPAC Name2-(benzenesulfonyl)-1-(1,3-benzothiazol-2-yl)guanidine
SMILESN/C(=N\S(=O)(=O)c1ccccc1)Nc1nc2ccccc2s1
InChIInChI=1S/C14H12N4O2S2/c15-13(18-22(19,20)10-6-2-1-3-7-10)17-14-16-11-8-4-5-9-12(11)21-14/h1-9H,(H3,15,16,17,18)
InChIKeyMNYXCCUWECJEKM-UHFFFAOYSA-N
XLogP2.41
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.41
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'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
2-[benzenesulfonyl(methyl)amino]-N-(1,3-benzothiazol-2-yl)acetamide
CID 2219880
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
3-(1,3-benzothiazol-2-ylamino)benzenesulfonamide
CID 29067972
2-(1,3-benzothiazol-2-ylcarbamoyloxy)ethyl N-(1,3-benzothiazol-2-yl)carbamate;hydrochloride
CID 54599741
2-(1,3-benzothiazol-2-ylsulfamoyl)acetic acid
CID 28774217
N-(1,3-benzothiazol-2-yl)-2-nitrosoacetamide
CID 91592084
N-(1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 835551
1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea
CID 163322182
1-(1,3-benzothiazol-2-yl)-3-(2-sulfamoylphenyl)urea
CID 165368097

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-(1,3-benzothiazol-2-yl)guanidine?
The IUPAC name of 2-(benzenesulfonyl)-1-(1,3-benzothiazol-2-yl)guanidine (CID 155815563) is 2-(benzenesulfonyl)-1-(1,3-benzothiazol-2-yl)guanidine.
What is the SMILES notation for 2-(benzenesulfonyl)-1-(1,3-benzothiazol-2-yl)guanidine?
The canonical SMILES for 2-(benzenesulfonyl)-1-(1,3-benzothiazol-2-yl)guanidine is N/C(=N\S(=O)(=O)c1ccccc1)Nc1nc2ccccc2s1.
What is the InChIKey of 2-(benzenesulfonyl)-1-(1,3-benzothiazol-2-yl)guanidine?
The InChIKey is MNYXCCUWECJEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S2/c15-13(18-22(19,20)10-6-2-1-3-7-10)17-14-16-11-8-4-5-9-12(11)21-14/h1-9H,(H3,15,16,17,18).
What are the key properties of 2-(benzenesulfonyl)-1-(1,3-benzothiazol-2-yl)guanidine?
2-(benzenesulfonyl)-1-(1,3-benzothiazol-2-yl)guanidine has a molecular weight of 332.41 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-(1,3-benzothiazol-2-yl)guanidine is sourced from PubChem (CID 155815563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).