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

C14H11F3N2O2S2 — CID 155226830

IUPAC(NE)-N-[phenyl-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine
SMILESO=S(CCC(F)=C(F)F)c1ncc(/C(=N/O)c2ccccc2)s1
InChIInChI=1S/C14H11F3N2O2S2/c15-10(13(16)17)6-7-23(21)14-18-8-11(22-14)12(19-20)9-4-2-1-3-5-9/h1-5,8,20H,6-7H2/b19-12+
InChIKeyJRMWAIYVMIHEFG-XDHOZWIPSA-N
MW360.38 g/mol
LogP3.94
Rot. Bonds6

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

(NE)-N-[phenyl-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine (PubChem CID 155226830) has the molecular formula C14H11F3N2O2S2 and a molecular weight of 360.38 g/mol. Its IUPAC name is (NE)-N-[phenyl-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[phenyl-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine
PubChem CID155226830
Molecular FormulaC14H11F3N2O2S2
Molecular Weight360.38 g/mol
Exact Mass360.02
IUPAC Name(NE)-N-[phenyl-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine
SMILESO=S(CCC(F)=C(F)F)c1ncc(/C(=N/O)c2ccccc2)s1
InChIInChI=1S/C14H11F3N2O2S2/c15-10(13(16)17)6-7-23(21)14-18-8-11(22-14)12(19-20)9-4-2-1-3-5-9/h1-5,8,20H,6-7H2/b19-12+
InChIKeyJRMWAIYVMIHEFG-XDHOZWIPSA-N
XLogP3.94
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[phenyl-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[phenyl-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine (CID 155226830) is (NE)-N-[phenyl-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[phenyl-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[phenyl-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine is O=S(CCC(F)=C(F)F)c1ncc(/C(=N/O)c2ccccc2)s1.
What is the InChIKey of (NE)-N-[phenyl-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine?
The InChIKey is JRMWAIYVMIHEFG-XDHOZWIPSA-N. The full InChI is InChI=1S/C14H11F3N2O2S2/c15-10(13(16)17)6-7-23(21)14-18-8-11(22-14)12(19-20)9-4-2-1-3-5-9/h1-5,8,20H,6-7H2/b19-12+.
What are the key properties of (NE)-N-[phenyl-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine?
(NE)-N-[phenyl-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine has a molecular weight of 360.38 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[phenyl-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methylidene]hydroxylamine is sourced from PubChem (CID 155226830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).