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

C11H13F3N2O3S2 — CID 151817212

IUPACN-methoxy-1-[4-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
SMILESCOCc1nc(S(=O)CCC(F)=C(F)F)sc1C=NOC
InChIInChI=1S/C11H13F3N2O3S2/c1-18-6-8-9(5-15-19-2)20-11(16-8)21(17)4-3-7(12)10(13)14/h5H,3-4,6H2,1-2H3
InChIKeySBWARWNMLAQUBT-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.85
Rot. Bonds8

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

N-methoxy-1-[4-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine (PubChem CID 151817212) has the molecular formula C11H13F3N2O3S2 and a molecular weight of 342.36 g/mol. Its IUPAC name is N-methoxy-1-[4-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine.

Molecular Properties

Compound NameN-methoxy-1-[4-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
PubChem CID151817212
Molecular FormulaC11H13F3N2O3S2
Molecular Weight342.36 g/mol
Exact Mass342.03
IUPAC NameN-methoxy-1-[4-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine
SMILESCOCc1nc(S(=O)CCC(F)=C(F)F)sc1C=NOC
InChIInChI=1S/C11H13F3N2O3S2/c1-18-6-8-9(5-15-19-2)20-11(16-8)21(17)4-3-7(12)10(13)14/h5H,3-4,6H2,1-2H3
InChIKeySBWARWNMLAQUBT-UHFFFAOYSA-N
XLogP2.85
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.85
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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Frequently Asked Questions

What is the IUPAC name of N-methoxy-1-[4-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine?
The IUPAC name of N-methoxy-1-[4-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine (CID 151817212) is N-methoxy-1-[4-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine.
What is the SMILES notation for N-methoxy-1-[4-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine?
The canonical SMILES for N-methoxy-1-[4-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine is COCc1nc(S(=O)CCC(F)=C(F)F)sc1C=NOC.
What is the InChIKey of N-methoxy-1-[4-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine?
The InChIKey is SBWARWNMLAQUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3S2/c1-18-6-8-9(5-15-19-2)20-11(16-8)21(17)4-3-7(12)10(13)14/h5H,3-4,6H2,1-2H3.
What are the key properties of N-methoxy-1-[4-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine?
N-methoxy-1-[4-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine has a molecular weight of 342.36 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-1-[4-(methoxymethyl)-2-(3,4,4-trifluorobut-3-enylsulfinyl)-1,3-thiazol-5-yl]methanimine is sourced from PubChem (CID 151817212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).