(E)-N-phenylmethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine

C15H13F3N2OS2 — CID 155226743

IUPAC(E)-N-phenylmethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine
SMILESFC(F)=C(F)CCSc1ncc(/C=N/OCc2ccccc2)s1
InChIInChI=1S/C15H13F3N2OS2/c16-13(14(17)18)6-7-22-15-19-8-12(23-15)9-20-21-10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2/b20-9+
InChIKeySRANEVCJFPAHID-AWQFTUOYSA-N
MW358.41 g/mol
LogP5.25
Rot. Bonds8

About (E)-N-phenylmethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine

(E)-N-phenylmethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine (PubChem CID 155226743) has the molecular formula C15H13F3N2OS2 and a molecular weight of 358.41 g/mol. Its IUPAC name is (E)-N-phenylmethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine.

Molecular Properties

Compound Name(E)-N-phenylmethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine
PubChem CID155226743
Molecular FormulaC15H13F3N2OS2
Molecular Weight358.41 g/mol
Exact Mass358.04
IUPAC Name(E)-N-phenylmethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine
SMILESFC(F)=C(F)CCSc1ncc(/C=N/OCc2ccccc2)s1
InChIInChI=1S/C15H13F3N2OS2/c16-13(14(17)18)6-7-22-15-19-8-12(23-15)9-20-21-10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2/b20-9+
InChIKeySRANEVCJFPAHID-AWQFTUOYSA-N
XLogP5.25
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.41
LogP ≤ 55.25
H-Bond Donors ≤ 50
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-phenylmethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine?
The IUPAC name of (E)-N-phenylmethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine (CID 155226743) is (E)-N-phenylmethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine.
What is the SMILES notation for (E)-N-phenylmethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine?
The canonical SMILES for (E)-N-phenylmethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine is FC(F)=C(F)CCSc1ncc(/C=N/OCc2ccccc2)s1.
What is the InChIKey of (E)-N-phenylmethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine?
The InChIKey is SRANEVCJFPAHID-AWQFTUOYSA-N. The full InChI is InChI=1S/C15H13F3N2OS2/c16-13(14(17)18)6-7-22-15-19-8-12(23-15)9-20-21-10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2/b20-9+.
What are the key properties of (E)-N-phenylmethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine?
(E)-N-phenylmethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine has a molecular weight of 358.41 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-phenylmethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine is sourced from PubChem (CID 155226743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).