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

C20H18ClIN4O2S — CID 111064333

IUPAC2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(-c3nc4ccccc4s3)o2)cc1Cl.I
InChIInChI=1S/C20H17ClN4O2S.HI/c1-26-16-8-6-12(10-14(16)21)24-20(22)23-11-13-7-9-17(27-13)19-25-15-4-2-3-5-18(15)28-19;/h2-10H,11H2,1H3,(H3,22,23,24);1H
InChIKeyJJABEJORYOZVBU-UHFFFAOYSA-N
MW540.81 g/mol
LogP5.76
Rot. Bonds5

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

2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111064333) has the molecular formula C20H18ClIN4O2S and a molecular weight of 540.81 g/mol. Its IUPAC name is 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
PubChem CID111064333
Molecular FormulaC20H18ClIN4O2S
Molecular Weight540.81 g/mol
Exact Mass539.99
IUPAC Name2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2ccc(-c3nc4ccccc4s3)o2)cc1Cl.I
InChIInChI=1S/C20H17ClN4O2S.HI/c1-26-16-8-6-12(10-14(16)21)24-20(22)23-11-13-7-9-17(27-13)19-25-15-4-2-3-5-18(15)28-19;/h2-10H,11H2,1H3,(H3,22,23,24);1H
InChIKeyJJABEJORYOZVBU-UHFFFAOYSA-N
XLogP5.76
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.81
LogP ≤ 55.76
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'}

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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-(2,5-dimethoxyphenyl)guanidine
CID 111064322
2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111037834
1-(3-chloro-4-methoxyphenyl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111817401
1-(3-chloro-4-methoxyphenyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111813637
2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-cyclohexylguanidine;hydroiodide
CID 111064293
1-(3-chloro-4-methoxyphenyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111820173
1-(3-chloro-4-methoxyphenyl)-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111062712
1-(3-chloro-4-methoxyphenyl)-2-[(3-chlorophenyl)methyl]guanidine
CID 111024246
1-(3-chloro-4-methoxyphenyl)-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111079572
1-(3-chloro-4-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)guanidine
CID 111039356
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide (CID 111064333) is 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/Cc2ccc(-c3nc4ccccc4s3)o2)cc1Cl.I.
What is the InChIKey of 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is JJABEJORYOZVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S.HI/c1-26-16-8-6-12(10-14(16)21)24-20(22)23-11-13-7-9-17(27-13)19-25-15-4-2-3-5-18(15)28-19;/h2-10H,11H2,1H3,(H3,22,23,24);1H.
What are the key properties of 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide?
2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 540.81 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-chloro-4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111064333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).