N-[2-[5-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl]-1,1,1-trifluoromethanesulfonamide

C12H12F3N3O2S2 — CID 66610638

IUPACN-[2-[5-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESNc1ccc(-c2cnc(CCNS(=O)(=O)C(F)(F)F)s2)cc1
InChIInChI=1S/C12H12F3N3O2S2/c13-12(14,15)22(19,20)18-6-5-11-17-7-10(21-11)8-1-3-9(16)4-2-8/h1-4,7,18H,5-6,16H2
InChIKeyZXPNIXGWUCSRAN-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.37
Rot. Bonds5

About N-[2-[5-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl]-1,1,1-trifluoromethanesulfonamide

N-[2-[5-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 66610638) has the molecular formula C12H12F3N3O2S2 and a molecular weight of 351.38 g/mol. Its IUPAC name is N-[2-[5-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-[5-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID66610638
Molecular FormulaC12H12F3N3O2S2
Molecular Weight351.38 g/mol
Exact Mass351.03
IUPAC NameN-[2-[5-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl]-1,1,1-trifluoromethanesulfonamide
SMILESNc1ccc(-c2cnc(CCNS(=O)(=O)C(F)(F)F)s2)cc1
InChIInChI=1S/C12H12F3N3O2S2/c13-12(14,15)22(19,20)18-6-5-11-17-7-10(21-11)8-1-3-9(16)4-2-8/h1-4,7,18H,5-6,16H2
InChIKeyZXPNIXGWUCSRAN-UHFFFAOYSA-N
XLogP2.37
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-[5-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl]-1,1,1-trifluoromethanesulfonamide (CID 66610638) is N-[2-[5-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-[5-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-[5-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl]-1,1,1-trifluoromethanesulfonamide is Nc1ccc(-c2cnc(CCNS(=O)(=O)C(F)(F)F)s2)cc1.
What is the InChIKey of N-[2-[5-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is ZXPNIXGWUCSRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2S2/c13-12(14,15)22(19,20)18-6-5-11-17-7-10(21-11)8-1-3-9(16)4-2-8/h1-4,7,18H,5-6,16H2.
What are the key properties of N-[2-[5-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-[5-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 351.38 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(4-aminophenyl)-1,3-thiazol-2-yl]ethyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 66610638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).