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

C15H12ClF3N2O3S2 — CID 151176956

IUPACN-[(4-chlorophenyl)methyl]-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide
SMILESO=S(=O)(CCC(F)=C(F)F)c1ncc(/C=[N+](\[O-])Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C15H12ClF3N2O3S2/c16-11-3-1-10(2-4-11)8-21(22)9-12-7-20-15(25-12)26(23,24)6-5-13(17)14(18)19/h1-4,7,9H,5-6,8H2/b21-9-
InChIKeyNDLTWFRDBLHJIB-NKVSQWTQSA-N
MW424.85 g/mol
LogP4.17
Rot. Bonds7

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

N-[(4-chlorophenyl)methyl]-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide (PubChem CID 151176956) has the molecular formula C15H12ClF3N2O3S2 and a molecular weight of 424.85 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide
PubChem CID151176956
Molecular FormulaC15H12ClF3N2O3S2
Molecular Weight424.85 g/mol
Exact Mass423.99
IUPAC NameN-[(4-chlorophenyl)methyl]-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide
SMILESO=S(=O)(CCC(F)=C(F)F)c1ncc(/C=[N+](\[O-])Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C15H12ClF3N2O3S2/c16-11-3-1-10(2-4-11)8-21(22)9-12-7-20-15(25-12)26(23,24)6-5-13(17)14(18)19/h1-4,7,9H,5-6,8H2/b21-9-
InChIKeyNDLTWFRDBLHJIB-NKVSQWTQSA-N
XLogP4.17
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.85
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide (CID 151176956) is N-[(4-chlorophenyl)methyl]-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide is O=S(=O)(CCC(F)=C(F)F)c1ncc(/C=[N+](\[O-])Cc2ccc(Cl)cc2)s1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide?
The InChIKey is NDLTWFRDBLHJIB-NKVSQWTQSA-N. The full InChI is InChI=1S/C15H12ClF3N2O3S2/c16-11-3-1-10(2-4-11)8-21(22)9-12-7-20-15(25-12)26(23,24)6-5-13(17)14(18)19/h1-4,7,9H,5-6,8H2/b21-9-.
What are the key properties of N-[(4-chlorophenyl)methyl]-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide?
N-[(4-chlorophenyl)methyl]-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide has a molecular weight of 424.85 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-[2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide is sourced from PubChem (CID 151176956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).