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

C10H11F3N2O3S2 — CID 155226694

IUPAC(E)-N-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
SMILESCO/N=C/c1sc(S(=O)CCC(F)=C(F)F)nc1OC
InChIInChI=1S/C10H11F3N2O3S2/c1-17-9-7(5-14-18-2)19-10(15-9)20(16)4-3-6(11)8(12)13/h5H,3-4H2,1-2H3/b14-5+
InChIKeySDSUXFHOIPCUJL-LHHJGKSTSA-N
MW328.34 g/mol
LogP2.71
Rot. Bonds7

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

(E)-N-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine (PubChem CID 155226694) has the molecular formula C10H11F3N2O3S2 and a molecular weight of 328.34 g/mol. Its IUPAC name is (E)-N-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine.

Molecular Properties

Compound Name(E)-N-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
PubChem CID155226694
Molecular FormulaC10H11F3N2O3S2
Molecular Weight328.34 g/mol
Exact Mass328.02
IUPAC Name(E)-N-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
SMILESCO/N=C/c1sc(S(=O)CCC(F)=C(F)F)nc1OC
InChIInChI=1S/C10H11F3N2O3S2/c1-17-9-7(5-14-18-2)19-10(15-9)20(16)4-3-6(11)8(12)13/h5H,3-4H2,1-2H3/b14-5+
InChIKeySDSUXFHOIPCUJL-LHHJGKSTSA-N
XLogP2.71
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

N-methoxy-1-[4-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
CID 151817212
N-methoxy-1-[4-phenyl-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
CID 155231054
N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-4-yl]methanimine
CID 155231145
4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole-5-carbonitrile
CID 150887250
(Z)-N-methoxy-2-[2-[(S)-3,4,4-trifluorobut-3-enylsulfinyl]-1,3-thiazol-5-yl]ethanimine
CID 155226655
N-(cyclopropylmethoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
CID 155231045
5-(methoxyiminomethyl)-N-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-thiazol-4-amine
CID 151478182
(E)-N-methoxy-1-[2-(3,4,4-trifluorobut-3-enylsulfanyl)-4-(trifluoromethyl)-1,3-thiazol-5-yl]methanimine
CID 155226907
2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-benzothiazole
CID 118733212
1-[4-cyclopropyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]-N-methoxymethanimine
CID 151743691
5-(2H-tetrazol-5-yl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazole
CID 150426441
N-[(4-chlorophenyl)methyl]-1-[2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine oxide
CID 151132916

Frequently Asked Questions

What is the IUPAC name of (E)-N-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine?
The IUPAC name of (E)-N-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine (CID 155226694) is (E)-N-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine.
What is the SMILES notation for (E)-N-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine?
The canonical SMILES for (E)-N-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine is CO/N=C/c1sc(S(=O)CCC(F)=C(F)F)nc1OC.
What is the InChIKey of (E)-N-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine?
The InChIKey is SDSUXFHOIPCUJL-LHHJGKSTSA-N. The full InChI is InChI=1S/C10H11F3N2O3S2/c1-17-9-7(5-14-18-2)19-10(15-9)20(16)4-3-6(11)8(12)13/h5H,3-4H2,1-2H3/b14-5+.
What are the key properties of (E)-N-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine?
(E)-N-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine has a molecular weight of 328.34 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methoxy-1-[4-methoxy-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine is sourced from PubChem (CID 155226694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).