2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-1-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C16H19ClIN5S2 — CID 119116913

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-1-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc2cc(Cl)ccc2s1)NCc1nc(C)cs1.I
InChIInChI=1S/C16H18ClN5S2.HI/c1-3-18-16(19-7-14-21-10(2)9-23-14)20-8-15-22-12-6-11(17)4-5-13(12)24-15;/h4-6,9H,3,7-8H2,1-2H3,(H2,18,19,20);1H
InChIKeyJRHDOIVTKHQMDX-UHFFFAOYSA-N
MW507.85 g/mol
LogP4.59
Rot. Bonds5

About 2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-1-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-1-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 119116913) has the molecular formula C16H19ClIN5S2 and a molecular weight of 507.85 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-1-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-1-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID119116913
Molecular FormulaC16H19ClIN5S2
Molecular Weight507.85 g/mol
Exact Mass506.98
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-1-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc2cc(Cl)ccc2s1)NCc1nc(C)cs1.I
InChIInChI=1S/C16H18ClN5S2.HI/c1-3-18-16(19-7-14-21-10(2)9-23-14)20-8-15-22-12-6-11(17)4-5-13(12)24-15;/h4-6,9H,3,7-8H2,1-2H3,(H2,18,19,20);1H
InChIKeyJRHDOIVTKHQMDX-UHFFFAOYSA-N
XLogP4.59
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.85
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-1-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 119151672
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616262
1,3-diethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 110935338
1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 119151623
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111903279
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111987411
2-[(5-chlorothiophen-2-yl)methyl]-1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine
CID 119163143
1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 119151683
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 119116973
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111197607
1-butyl-2-[(2-hydroxyphenyl)methyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 71879059
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111893179

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-1-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-1-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 119116913) is 2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-1-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-1-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-1-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc2cc(Cl)ccc2s1)NCc1nc(C)cs1.I.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-1-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is JRHDOIVTKHQMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5S2.HI/c1-3-18-16(19-7-14-21-10(2)9-23-14)20-8-15-22-12-6-11(17)4-5-13(12)24-15;/h4-6,9H,3,7-8H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-1-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-1-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 507.85 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-1-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119116913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).