1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine

C17H20N4O2S — CID 110941174

IUPAC1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
SMILESC/N=C(\NCCOC)NCc1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C17H20N4O2S/c1-18-17(19-9-10-22-2)20-11-12-7-8-14(23-12)16-21-13-5-3-4-6-15(13)24-16/h3-8H,9-11H2,1-2H3,(H2,18,19,20)
InChIKeyDOAGWEFPOMPAEX-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.87
Rot. Bonds6

About 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine

1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine (PubChem CID 110941174) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
PubChem CID110941174
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
SMILESC/N=C(\NCCOC)NCc1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C17H20N4O2S/c1-18-17(19-9-10-22-2)20-11-12-7-8-14(23-12)16-21-13-5-3-4-6-15(13)24-16/h3-8H,9-11H2,1-2H3,(H2,18,19,20)
InChIKeyDOAGWEFPOMPAEX-UHFFFAOYSA-N
XLogP2.87
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111894224
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473941
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945358
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-tert-butyl-2-methylguanidine
CID 110965982
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110965981
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952275
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015088
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]acetamide
CID 46456159
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111735935
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941131
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methoxy-5-methylbenzamide
CID 55490227
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 55485370

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine?
The IUPAC name of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine (CID 110941174) is 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine.
What is the SMILES notation for 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine?
The canonical SMILES for 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine is C/N=C(\NCCOC)NCc1ccc(-c2nc3ccccc3s2)o1.
What is the InChIKey of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine?
The InChIKey is DOAGWEFPOMPAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-18-17(19-9-10-22-2)20-11-12-7-8-14(23-12)16-21-13-5-3-4-6-15(13)24-16/h3-8H,9-11H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine?
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine has a molecular weight of 344.44 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine is sourced from PubChem (CID 110941174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).