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

C10H11F3N2O4S2 — CID 151564824

IUPACN-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine
SMILESCON=Cc1sc(S(=O)(=O)CCC(F)=C(F)F)nc1OC
InChIInChI=1S/C10H11F3N2O4S2/c1-18-9-7(5-14-19-2)20-10(15-9)21(16,17)4-3-6(11)8(12)13/h5H,3-4H2,1-2H3
InChIKeyQDFDBWIHXFVDMK-UHFFFAOYSA-N
MW344.34 g/mol
LogP2.37
Rot. Bonds7

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

N-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine (PubChem CID 151564824) has the molecular formula C10H11F3N2O4S2 and a molecular weight of 344.34 g/mol. Its IUPAC name is N-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine.

Molecular Properties

Compound NameN-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine
PubChem CID151564824
Molecular FormulaC10H11F3N2O4S2
Molecular Weight344.34 g/mol
Exact Mass344.01
IUPAC NameN-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine
SMILESCON=Cc1sc(S(=O)(=O)CCC(F)=C(F)F)nc1OC
InChIInChI=1S/C10H11F3N2O4S2/c1-18-9-7(5-14-19-2)20-10(15-9)21(16,17)4-3-6(11)8(12)13/h5H,3-4H2,1-2H3
InChIKeyQDFDBWIHXFVDMK-UHFFFAOYSA-N
XLogP2.37
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine?
The IUPAC name of N-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine (CID 151564824) is N-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine.
What is the SMILES notation for N-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine?
The canonical SMILES for N-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine is CON=Cc1sc(S(=O)(=O)CCC(F)=C(F)F)nc1OC.
What is the InChIKey of N-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine?
The InChIKey is QDFDBWIHXFVDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O4S2/c1-18-9-7(5-14-19-2)20-10(15-9)21(16,17)4-3-6(11)8(12)13/h5H,3-4H2,1-2H3.
What are the key properties of N-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine?
N-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine has a molecular weight of 344.34 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine is sourced from PubChem (CID 151564824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).