2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine

C21H20N4O3S — CID 111064322

IUPAC2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/Cc2ccc(-c3nc4ccccc4s3)o2)c1
InChIInChI=1S/C21H20N4O3S/c1-26-13-7-9-17(27-2)16(11-13)25-21(22)23-12-14-8-10-18(28-14)20-24-15-5-3-4-6-19(15)29-20/h3-11H,12H2,1-2H3,(H3,22,23,25)
InChIKeyJOVGINPNKJJIAN-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.50
Rot. Bonds6

About 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine

2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine (PubChem CID 111064322) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine
PubChem CID111064322
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/Cc2ccc(-c3nc4ccccc4s3)o2)c1
InChIInChI=1S/C21H20N4O3S/c1-26-13-7-9-17(27-2)16(11-13)25-21(22)23-12-14-8-10-18(28-14)20-24-15-5-3-4-6-19(15)29-20/h3-11H,12H2,1-2H3,(H3,22,23,25)
InChIKeyJOVGINPNKJJIAN-UHFFFAOYSA-N
XLogP4.50
TPSA94.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111064315
2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111064333
2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-cyclohexylguanidine;hydroiodide
CID 111064293
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 55485370
1-(2,5-dimethoxyphenyl)-2-[(6-methoxy-2-pyridinyl)methyl]guanidine
CID 111087818
2-(1,3-benzothiazol-2-yl)-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide
CID 18858869
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methoxy-5-methylbenzamide
CID 55490227
1-(2,5-dimethoxyphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111815265
1-(2,5-dimethoxyphenyl)-2-prop-2-enylguanidine
CID 111023982
1-(2,5-dimethoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 119120385
1-(2,5-dimethoxyphenyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053856
5-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 9083262

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine?
The IUPAC name of 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine (CID 111064322) is 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine.
What is the SMILES notation for 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine?
The canonical SMILES for 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine is COc1ccc(OC)c(N/C(N)=N/Cc2ccc(-c3nc4ccccc4s3)o2)c1.
What is the InChIKey of 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine?
The InChIKey is JOVGINPNKJJIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-26-13-7-9-17(27-2)16(11-13)25-21(22)23-12-14-8-10-18(28-14)20-24-15-5-3-4-6-19(15)29-20/h3-11H,12H2,1-2H3,(H3,22,23,25).
What are the key properties of 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine?
2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine has a molecular weight of 408.48 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(2,5-dimethoxyphenyl)guanidine is sourced from PubChem (CID 111064322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).