(NE)-N-[[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine

C8H7F3N2OS2 — CID 155226750

IUPAC(NE)-N-[[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine
SMILESO/N=C/c1cnc(SCCC(F)=C(F)F)s1
InChIInChI=1S/C8H7F3N2OS2/c9-6(7(10)11)1-2-15-8-12-3-5(16-8)4-13-14/h3-4,14H,1-2H2/b13-4+
InChIKeyUEXZFGBCPXUZBD-YIXHJXPBSA-N
MW268.28 g/mol
LogP3.51
Rot. Bonds5

About (NE)-N-[[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine

(NE)-N-[[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine (PubChem CID 155226750) has the molecular formula C8H7F3N2OS2 and a molecular weight of 268.28 g/mol. Its IUPAC name is (NE)-N-[[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine
PubChem CID155226750
Molecular FormulaC8H7F3N2OS2
Molecular Weight268.28 g/mol
Exact Mass268.00
IUPAC Name(NE)-N-[[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine
SMILESO/N=C/c1cnc(SCCC(F)=C(F)F)s1
InChIInChI=1S/C8H7F3N2OS2/c9-6(7(10)11)1-2-15-8-12-3-5(16-8)4-13-14/h3-4,14H,1-2H2/b13-4+
InChIKeyUEXZFGBCPXUZBD-YIXHJXPBSA-N
XLogP3.51
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (NE)-N-[[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine 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 (NE)-N-[[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine (CID 155226750) is (NE)-N-[[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine is O/N=C/c1cnc(SCCC(F)=C(F)F)s1.
What is the InChIKey of (NE)-N-[[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine?
The InChIKey is UEXZFGBCPXUZBD-YIXHJXPBSA-N. The full InChI is InChI=1S/C8H7F3N2OS2/c9-6(7(10)11)1-2-15-8-12-3-5(16-8)4-13-14/h3-4,14H,1-2H2/b13-4+.
What are the key properties of (NE)-N-[[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine?
(NE)-N-[[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine has a molecular weight of 268.28 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine is sourced from PubChem (CID 155226750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).