1-(2-fluorophenyl)-2-methyl-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine

C20H19F4N5O2S2 — CID 56929716

IUPAC1-(2-fluorophenyl)-2-methyl-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine
SMILESC/N=C(/Nc1ccc(-c2cnc(CCNS(=O)(=O)C(F)(F)F)s2)cc1)Nc1ccccc1F
InChIInChI=1S/C20H19F4N5O2S2/c1-25-19(29-16-5-3-2-4-15(16)21)28-14-8-6-13(7-9-14)17-12-26-18(32-17)10-11-27-33(30,31)20(22,23)24/h2-9,12,27H,10-11H2,1H3,(H2,25,28,29)
InChIKeyIDEDHUDRHRASOU-UHFFFAOYSA-N
MW501.53 g/mol
LogP4.44
Rot. Bonds7

About 1-(2-fluorophenyl)-2-methyl-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine

1-(2-fluorophenyl)-2-methyl-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine (PubChem CID 56929716) has the molecular formula C20H19F4N5O2S2 and a molecular weight of 501.53 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-2-methyl-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine.

Molecular Properties

Compound Name1-(2-fluorophenyl)-2-methyl-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine
PubChem CID56929716
Molecular FormulaC20H19F4N5O2S2
Molecular Weight501.53 g/mol
Exact Mass501.09
IUPAC Name1-(2-fluorophenyl)-2-methyl-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine
SMILESC/N=C(/Nc1ccc(-c2cnc(CCNS(=O)(=O)C(F)(F)F)s2)cc1)Nc1ccccc1F
InChIInChI=1S/C20H19F4N5O2S2/c1-25-19(29-16-5-3-2-4-15(16)21)28-14-8-6-13(7-9-14)17-12-26-18(32-17)10-11-27-33(30,31)20(22,23)24/h2-9,12,27H,10-11H2,1H3,(H2,25,28,29)
InChIKeyIDEDHUDRHRASOU-UHFFFAOYSA-N
XLogP4.44
TPSA95.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-(2-fluorophenyl)-2-methyl-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-2-methyl-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine?
The IUPAC name of 1-(2-fluorophenyl)-2-methyl-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine (CID 56929716) is 1-(2-fluorophenyl)-2-methyl-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine.
What is the SMILES notation for 1-(2-fluorophenyl)-2-methyl-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine?
The canonical SMILES for 1-(2-fluorophenyl)-2-methyl-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine is C/N=C(/Nc1ccc(-c2cnc(CCNS(=O)(=O)C(F)(F)F)s2)cc1)Nc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-2-methyl-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine?
The InChIKey is IDEDHUDRHRASOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N5O2S2/c1-25-19(29-16-5-3-2-4-15(16)21)28-14-8-6-13(7-9-14)17-12-26-18(32-17)10-11-27-33(30,31)20(22,23)24/h2-9,12,27H,10-11H2,1H3,(H2,25,28,29).
What are the key properties of 1-(2-fluorophenyl)-2-methyl-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine?
1-(2-fluorophenyl)-2-methyl-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine has a molecular weight of 501.53 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-2-methyl-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine is sourced from PubChem (CID 56929716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).