2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide

C21H21IN4O3S — CID 111064315

IUPAC2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(-c3nc4ccccc4s3)o2)cc1OC.I
InChIInChI=1S/C21H20N4O3S.HI/c1-26-16-9-7-13(11-18(16)27-2)24-21(22)23-12-14-8-10-17(28-14)20-25-15-5-3-4-6-19(15)29-20;/h3-11H,12H2,1-2H3,(H3,22,23,24);1H
InChIKeyYPUGPWFUVGPKQZ-UHFFFAOYSA-N
MW536.40 g/mol
LogP5.12
Rot. Bonds6

About 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide

2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111064315) has the molecular formula C21H21IN4O3S and a molecular weight of 536.40 g/mol. Its IUPAC name is 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
PubChem CID111064315
Molecular FormulaC21H21IN4O3S
Molecular Weight536.40 g/mol
Exact Mass536.04
IUPAC Name2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(-c3nc4ccccc4s3)o2)cc1OC.I
InChIInChI=1S/C21H20N4O3S.HI/c1-26-16-9-7-13(11-18(16)27-2)24-21(22)23-12-14-8-10-17(28-14)20-25-15-5-3-4-6-19(15)29-20;/h3-11H,12H2,1-2H3,(H3,22,23,24);1H
InChIKeyYPUGPWFUVGPKQZ-UHFFFAOYSA-N
XLogP5.12
TPSA94.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.40
LogP ≤ 55.12
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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-(2,5-dimethoxyphenyl)guanidine
CID 111064322
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-(3,4-dimethoxyphenyl)-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111099498
2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111037834
5-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 9083262
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methoxy-5-methylbenzamide
CID 55490227
N-[(Z)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylideneamino]-3,4-dimethoxybenzamide
CID 9232631
2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111045467
1-(3,4-dimethoxyphenyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111038290
1-(3,4-dimethoxyphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 119120502

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (CID 111064315) is 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/Cc2ccc(-c3nc4ccccc4s3)o2)cc1OC.I.
What is the InChIKey of 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is YPUGPWFUVGPKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S.HI/c1-26-16-9-7-13(11-18(16)27-2)24-21(22)23-12-14-8-10-17(28-14)20-25-15-5-3-4-6-19(15)29-20;/h3-11H,12H2,1-2H3,(H3,22,23,24);1H.
What are the key properties of 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?
2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 536.40 g/mol, XLogP of 5.12, 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-(3,4-dimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111064315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).