(E)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine

C14H19F3N2O3S2 — CID 150603773

IUPAC(E)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine
SMILESC/C(=N\OCCC(C)C)c1cnc(S(=O)(=O)CCC(F)=C(F)F)s1
InChIInChI=1S/C14H19F3N2O3S2/c1-9(2)4-6-22-19-10(3)12-8-18-14(23-12)24(20,21)7-5-11(15)13(16)17/h8-9H,4-7H2,1-3H3/b19-10+
InChIKeyISLCNCBTOFHQJW-VXLYETTFSA-N
MW384.45 g/mol
LogP4.17
Rot. Bonds9

About (E)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine

(E)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine (PubChem CID 150603773) has the molecular formula C14H19F3N2O3S2 and a molecular weight of 384.45 g/mol. Its IUPAC name is (E)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine.

Molecular Properties

Compound Name(E)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine
PubChem CID150603773
Molecular FormulaC14H19F3N2O3S2
Molecular Weight384.45 g/mol
Exact Mass384.08
IUPAC Name(E)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine
SMILESC/C(=N\OCCC(C)C)c1cnc(S(=O)(=O)CCC(F)=C(F)F)s1
InChIInChI=1S/C14H19F3N2O3S2/c1-9(2)4-6-22-19-10(3)12-8-18-14(23-12)24(20,21)7-5-11(15)13(16)17/h8-9H,4-7H2,1-3H3/b19-10+
InChIKeyISLCNCBTOFHQJW-VXLYETTFSA-N
XLogP4.17
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine?
The IUPAC name of (E)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine (CID 150603773) is (E)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine.
What is the SMILES notation for (E)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine?
The canonical SMILES for (E)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine is C/C(=N\OCCC(C)C)c1cnc(S(=O)(=O)CCC(F)=C(F)F)s1.
What is the InChIKey of (E)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine?
The InChIKey is ISLCNCBTOFHQJW-VXLYETTFSA-N. The full InChI is InChI=1S/C14H19F3N2O3S2/c1-9(2)4-6-22-19-10(3)12-8-18-14(23-12)24(20,21)7-5-11(15)13(16)17/h8-9H,4-7H2,1-3H3/b19-10+.
What are the key properties of (E)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine?
(E)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine has a molecular weight of 384.45 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-methylbutoxy)-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]ethanimine is sourced from PubChem (CID 150603773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).