2-[3-[4-(4-fluorophenyl)-2-[(2-methoxy-4-methylphenyl)methylimino]-1,3-thiazol-3-yl]propyl]guanidine

C22H26FN5OS — CID 142106046

IUPAC2-[3-[4-(4-fluorophenyl)-2-[(2-methoxy-4-methylphenyl)methylimino]-1,3-thiazol-3-yl]propyl]guanidine
SMILESCOc1cc(C)ccc1C/N=c1\scc(-c2ccc(F)cc2)n1CCCN=C(N)N
InChIInChI=1S/C22H26FN5OS/c1-15-4-5-17(20(12-15)29-2)13-27-22-28(11-3-10-26-21(24)25)19(14-30-22)16-6-8-18(23)9-7-16/h4-9,12,14H,3,10-11,13H2,1-2H3,(H4,24,25,26)/b27-22-
InChIKeyCDNWCYOPIJFYPA-QYQHSDTDSA-N
MW427.55 g/mol
LogP3.44
Rot. Bonds8

About 2-[3-[4-(4-fluorophenyl)-2-[(2-methoxy-4-methylphenyl)methylimino]-1,3-thiazol-3-yl]propyl]guanidine

2-[3-[4-(4-fluorophenyl)-2-[(2-methoxy-4-methylphenyl)methylimino]-1,3-thiazol-3-yl]propyl]guanidine (PubChem CID 142106046) has the molecular formula C22H26FN5OS and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-[3-[4-(4-fluorophenyl)-2-[(2-methoxy-4-methylphenyl)methylimino]-1,3-thiazol-3-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[4-(4-fluorophenyl)-2-[(2-methoxy-4-methylphenyl)methylimino]-1,3-thiazol-3-yl]propyl]guanidine
PubChem CID142106046
Molecular FormulaC22H26FN5OS
Molecular Weight427.55 g/mol
Exact Mass427.18
IUPAC Name2-[3-[4-(4-fluorophenyl)-2-[(2-methoxy-4-methylphenyl)methylimino]-1,3-thiazol-3-yl]propyl]guanidine
SMILESCOc1cc(C)ccc1C/N=c1\scc(-c2ccc(F)cc2)n1CCCN=C(N)N
InChIInChI=1S/C22H26FN5OS/c1-15-4-5-17(20(12-15)29-2)13-27-22-28(11-3-10-26-21(24)25)19(14-30-22)16-6-8-18(23)9-7-16/h4-9,12,14H,3,10-11,13H2,1-2H3,(H4,24,25,26)/b27-22-
InChIKeyCDNWCYOPIJFYPA-QYQHSDTDSA-N
XLogP3.44
TPSA90.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'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

(13E)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 73333203
(13E)-6-(4-fluorophenyl)-8-(2-methoxyphenyl)-13-[(2-methoxyphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 73333303
3-[2-[(4-Chloro-2-methoxyphenyl)methylimino]-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propan-1-amine
CID 20815317
3-[2-(4-Fluorophenyl)imino-4-[(4-methoxyphenyl)methyl]-1,3-thiazol-3-yl]propan-1-amine
CID 20815323
2-[3-[2-[(4-Chloro-2-methoxyphenyl)methylimino]-4-(4-fluorophenyl)-1,3-thiazol-3-yl]propyl]guanidine
CID 22350996
N-[1-(5-fluoro-2-methoxyphenyl)-2-(3-methylphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 59223254
N-[2-(3,5-dimethylphenyl)-1-(5-fluoro-2-methoxyphenyl)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 59223272
3-[(3-methoxyphenyl)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-2H-1,3-thiazol-5-amine
CID 69142923
3-[(2-methoxyphenyl)methyl]-4-methyl-2-[4-(trifluoromethyl)phenyl]-2H-1,3-thiazol-5-amine
CID 69806548
methyl N-[(E)-3-(2-ethylpyrrolidin-1-yl)-1-[3-methoxy-4-(trifluoromethyl)phenyl]prop-1-enyl]-N'-methylcarbamimidothioate
CID 139438830
[4-(trifluoromethoxy)phenyl]methyl N-ethyl-N-[(Z)-1-(2-methoxyphenyl)but-1-enyl]-N'-methylcarbamimidothioate
CID 142949003
3-[4-(3-fluoro-4-methoxyphenyl)-2-phenylimino-1,3-thiazol-3-yl]-N,N-dimethylpropan-1-amine
CID 1521818

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-fluorophenyl)-2-[(2-methoxy-4-methylphenyl)methylimino]-1,3-thiazol-3-yl]propyl]guanidine?
The IUPAC name of 2-[3-[4-(4-fluorophenyl)-2-[(2-methoxy-4-methylphenyl)methylimino]-1,3-thiazol-3-yl]propyl]guanidine (CID 142106046) is 2-[3-[4-(4-fluorophenyl)-2-[(2-methoxy-4-methylphenyl)methylimino]-1,3-thiazol-3-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[4-(4-fluorophenyl)-2-[(2-methoxy-4-methylphenyl)methylimino]-1,3-thiazol-3-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[4-(4-fluorophenyl)-2-[(2-methoxy-4-methylphenyl)methylimino]-1,3-thiazol-3-yl]propyl]guanidine is COc1cc(C)ccc1C/N=c1\scc(-c2ccc(F)cc2)n1CCCN=C(N)N.
What is the InChIKey of 2-[3-[4-(4-fluorophenyl)-2-[(2-methoxy-4-methylphenyl)methylimino]-1,3-thiazol-3-yl]propyl]guanidine?
The InChIKey is CDNWCYOPIJFYPA-QYQHSDTDSA-N. The full InChI is InChI=1S/C22H26FN5OS/c1-15-4-5-17(20(12-15)29-2)13-27-22-28(11-3-10-26-21(24)25)19(14-30-22)16-6-8-18(23)9-7-16/h4-9,12,14H,3,10-11,13H2,1-2H3,(H4,24,25,26)/b27-22-.
What are the key properties of 2-[3-[4-(4-fluorophenyl)-2-[(2-methoxy-4-methylphenyl)methylimino]-1,3-thiazol-3-yl]propyl]guanidine?
2-[3-[4-(4-fluorophenyl)-2-[(2-methoxy-4-methylphenyl)methylimino]-1,3-thiazol-3-yl]propyl]guanidine has a molecular weight of 427.55 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-fluorophenyl)-2-[(2-methoxy-4-methylphenyl)methylimino]-1,3-thiazol-3-yl]propyl]guanidine is sourced from PubChem (CID 142106046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).