1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine

C18H22FN5O2S2 — CID 109446345

IUPAC1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCc1cn2ccsc2n1
InChIInChI=1S/C18H22FN5O2S2/c1-3-20-17(22-10-16-11-24-6-7-27-18(24)23-16)21-9-14-8-15(19)5-4-13(14)12-28(2,25)26/h4-8,11H,3,9-10,12H2,1-2H3,(H2,20,21,22)
InChIKeyBGKLMLPZTKVYAX-UHFFFAOYSA-N
MW423.54 g/mol
LogP2.33
Rot. Bonds7

About 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine

1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine (PubChem CID 109446345) has the molecular formula C18H22FN5O2S2 and a molecular weight of 423.54 g/mol. Its IUPAC name is 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
PubChem CID109446345
Molecular FormulaC18H22FN5O2S2
Molecular Weight423.54 g/mol
Exact Mass423.12
IUPAC Name1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCc1cn2ccsc2n1
InChIInChI=1S/C18H22FN5O2S2/c1-3-20-17(22-10-16-11-24-6-7-27-18(24)23-16)21-9-14-8-15(19)5-4-13(14)12-28(2,25)26/h4-8,11H,3,9-10,12H2,1-2H3,(H2,20,21,22)
InChIKeyBGKLMLPZTKVYAX-UHFFFAOYSA-N
XLogP2.33
TPSA87.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.33
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

1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 109445865
1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[(2-methylphenyl)methyl]guanidine
CID 111358950
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]guanidine;hydroiodide
CID 109446050
1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111243953
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 111229277
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 109446317
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 109444634
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine
CID 109444615
1-[(4-cyano-2-fluorophenyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445534
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-methylsulfanylpropyl)guanidine
CID 109445479
1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 111624834
3-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,2,2-trimethylpropanamide;hydroiodide
CID 109446038

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine (CID 109446345) is 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine is CCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCc1cn2ccsc2n1.
What is the InChIKey of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine?
The InChIKey is BGKLMLPZTKVYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O2S2/c1-3-20-17(22-10-16-11-24-6-7-27-18(24)23-16)21-9-14-8-15(19)5-4-13(14)12-28(2,25)26/h4-8,11H,3,9-10,12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine?
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine has a molecular weight of 423.54 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine is sourced from PubChem (CID 109446345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).