1-[5-[2-(2-aminoethyldisulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one

C17H19F3N2OS3 — CID 58265105

IUPAC1-[5-[2-(2-aminoethyldisulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
SMILESNCCSSCCc1cnc(CC(=O)Cc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C17H19F3N2OS3/c18-17(19,20)13-3-1-2-12(8-13)9-14(23)10-16-22-11-15(26-16)4-6-24-25-7-5-21/h1-3,8,11H,4-7,9-10,21H2
InChIKeyGMXJPCGOJDRXKN-UHFFFAOYSA-N
MW420.55 g/mol
LogP4.40
Rot. Bonds10

About 1-[5-[2-(2-aminoethyldisulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one

1-[5-[2-(2-aminoethyldisulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 58265105) has the molecular formula C17H19F3N2OS3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 1-[5-[2-(2-aminoethyldisulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[5-[2-(2-aminoethyldisulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
PubChem CID58265105
Molecular FormulaC17H19F3N2OS3
Molecular Weight420.55 g/mol
Exact Mass420.06
IUPAC Name1-[5-[2-(2-aminoethyldisulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
SMILESNCCSSCCc1cnc(CC(=O)Cc2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C17H19F3N2OS3/c18-17(19,20)13-3-1-2-12(8-13)9-14(23)10-16-22-11-15(26-16)4-6-24-25-7-5-21/h1-3,8,11H,4-7,9-10,21H2
InChIKeyGMXJPCGOJDRXKN-UHFFFAOYSA-N
XLogP4.40
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(2-aminoethyldisulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-[5-[2-(2-aminoethyldisulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one (CID 58265105) is 1-[5-[2-(2-aminoethyldisulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[5-[2-(2-aminoethyldisulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[5-[2-(2-aminoethyldisulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one is NCCSSCCc1cnc(CC(=O)Cc2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 1-[5-[2-(2-aminoethyldisulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is GMXJPCGOJDRXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2OS3/c18-17(19,20)13-3-1-2-12(8-13)9-14(23)10-16-22-11-15(26-16)4-6-24-25-7-5-21/h1-3,8,11H,4-7,9-10,21H2.
What are the key properties of 1-[5-[2-(2-aminoethyldisulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
1-[5-[2-(2-aminoethyldisulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 420.55 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(2-aminoethyldisulfanyl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 58265105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).