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

C15H13F3N2OS2 — CID 155231074

IUPACN-phenylmethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine
SMILESFC(F)=C(F)CCSc1ncc(C=NOCc2ccccc2)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
InChIKeySRANEVCJFPAHID-UHFFFAOYSA-N
MW358.41 g/mol
LogP5.25
Rot. Bonds8

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

N-phenylmethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine (PubChem CID 155231074) has the molecular formula C15H13F3N2OS2 and a molecular weight of 358.41 g/mol. Its IUPAC name is N-phenylmethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine.

Molecular Properties

Compound NameN-phenylmethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine
PubChem CID155231074
Molecular FormulaC15H13F3N2OS2
Molecular Weight358.41 g/mol
Exact Mass358.04
IUPAC NameN-phenylmethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine
SMILESFC(F)=C(F)CCSc1ncc(C=NOCc2ccccc2)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
InChIKeySRANEVCJFPAHID-UHFFFAOYSA-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 N-phenylmethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine?
The IUPAC name of N-phenylmethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine (CID 155231074) is N-phenylmethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine.
What is the SMILES notation for N-phenylmethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine?
The canonical SMILES for N-phenylmethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine is FC(F)=C(F)CCSc1ncc(C=NOCc2ccccc2)s1.
What is the InChIKey of N-phenylmethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine?
The InChIKey is SRANEVCJFPAHID-UHFFFAOYSA-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.
What are the key properties of N-phenylmethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine?
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 N-phenylmethoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine is sourced from PubChem (CID 155231074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).