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

C19H17F4N5O2S2 — CID 56929715

IUPAC2-(2-fluorophenyl)-1-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine
SMILESN/C(=N\c1ccccc1F)Nc1ccc(-c2cnc(CCNS(=O)(=O)C(F)(F)F)s2)cc1
InChIInChI=1S/C19H17F4N5O2S2/c20-14-3-1-2-4-15(14)28-18(24)27-13-7-5-12(6-8-13)16-11-25-17(31-16)9-10-26-32(29,30)19(21,22)23/h1-8,11,26H,9-10H2,(H3,24,27,28)
InChIKeyYKEIKLARQWDQLM-UHFFFAOYSA-N
MW487.50 g/mol
LogP3.99
Rot. Bonds7

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

2-(2-fluorophenyl)-1-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine (PubChem CID 56929715) has the molecular formula C19H17F4N5O2S2 and a molecular weight of 487.50 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-1-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine.

Molecular Properties

Compound Name2-(2-fluorophenyl)-1-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine
PubChem CID56929715
Molecular FormulaC19H17F4N5O2S2
Molecular Weight487.50 g/mol
Exact Mass487.08
IUPAC Name2-(2-fluorophenyl)-1-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine
SMILESN/C(=N\c1ccccc1F)Nc1ccc(-c2cnc(CCNS(=O)(=O)C(F)(F)F)s2)cc1
InChIInChI=1S/C19H17F4N5O2S2/c20-14-3-1-2-4-15(14)28-18(24)27-13-7-5-12(6-8-13)16-11-25-17(31-16)9-10-26-32(29,30)19(21,22)23/h1-8,11,26H,9-10H2,(H3,24,27,28)
InChIKeyYKEIKLARQWDQLM-UHFFFAOYSA-N
XLogP3.99
TPSA109.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 53.99
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'}

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Related Compounds

2,5-difluoro-4-[[(6S)-5-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 137645851
US11174268, Example 25
CID 134585190
US11174268, Example 27
CID 134585252
N-(4-fluorophenyl)-5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-amine
CID 741082
N-[4-(2-amino-1,3-thiazol-5-yl)phenyl]-4-fluorobenzene-1-sulfonamide
CID 135347457
N,N-dibenzyl-4-[2-(4-fluoroanilino)-1,3-thiazol-5-yl]benzenesulfonamide
CID 139217187
5-(4-fluorobenzyl)-N-phenyl-1,3-thiazol-2-amine
CID 2130702
5-phenyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 11623901
1,1,1-Trifluoro-N-(2-(5-(4-(3-(2-fluorophenyl)thioureido)phenyl)thiazol-2-yl) ethyl)methanesulfonamide
CID 56929615
1,1,1-Trifluoro-N-(2-(5-(4-(3-(2-fluorophenyl)-2-methylguanidino)phenyl)thiazol-2-yl)ethyl)methanesulfonamide
CID 56929716
1-Cyano-2-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine
CID 56929718
5-(aminomethyl)-N-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 57537815

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-1-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine?
The IUPAC name of 2-(2-fluorophenyl)-1-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine (CID 56929715) is 2-(2-fluorophenyl)-1-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine.
What is the SMILES notation for 2-(2-fluorophenyl)-1-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine?
The canonical SMILES for 2-(2-fluorophenyl)-1-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine is N/C(=N\c1ccccc1F)Nc1ccc(-c2cnc(CCNS(=O)(=O)C(F)(F)F)s2)cc1.
What is the InChIKey of 2-(2-fluorophenyl)-1-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine?
The InChIKey is YKEIKLARQWDQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N5O2S2/c20-14-3-1-2-4-15(14)28-18(24)27-13-7-5-12(6-8-13)16-11-25-17(31-16)9-10-26-32(29,30)19(21,22)23/h1-8,11,26H,9-10H2,(H3,24,27,28).
What are the key properties of 2-(2-fluorophenyl)-1-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine?
2-(2-fluorophenyl)-1-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine has a molecular weight of 487.50 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-1-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]guanidine is sourced from PubChem (CID 56929715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).