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

C15H13ClF2N2O3S2 — CID 150000667

IUPACN-[(4-chlorophenyl)methyl]-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide
SMILESO=S(=O)(CCC=C(F)F)c1ncc(/C=[N+](\[O-])Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C15H13ClF2N2O3S2/c16-12-5-3-11(4-6-12)9-20(21)10-13-8-19-15(24-13)25(22,23)7-1-2-14(17)18/h2-6,8,10H,1,7,9H2/b20-10-
InChIKeyDBFHYEJKVPSBNM-JMIUGGIZSA-N
MW406.86 g/mol
LogP3.87
Rot. Bonds7

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

N-[(4-chlorophenyl)methyl]-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide (PubChem CID 150000667) has the molecular formula C15H13ClF2N2O3S2 and a molecular weight of 406.86 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide
PubChem CID150000667
Molecular FormulaC15H13ClF2N2O3S2
Molecular Weight406.86 g/mol
Exact Mass406.00
IUPAC NameN-[(4-chlorophenyl)methyl]-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide
SMILESO=S(=O)(CCC=C(F)F)c1ncc(/C=[N+](\[O-])Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C15H13ClF2N2O3S2/c16-12-5-3-11(4-6-12)9-20(21)10-13-8-19-15(24-13)25(22,23)7-1-2-14(17)18/h2-6,8,10H,1,7,9H2/b20-10-
InChIKeyDBFHYEJKVPSBNM-JMIUGGIZSA-N
XLogP3.87
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.86
LogP ≤ 53.87
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'}

Analyze N-[(4-chlorophenyl)methyl]-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide (CID 150000667) is N-[(4-chlorophenyl)methyl]-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide is O=S(=O)(CCC=C(F)F)c1ncc(/C=[N+](\[O-])Cc2ccc(Cl)cc2)s1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide?
The InChIKey is DBFHYEJKVPSBNM-JMIUGGIZSA-N. The full InChI is InChI=1S/C15H13ClF2N2O3S2/c16-12-5-3-11(4-6-12)9-20(21)10-13-8-19-15(24-13)25(22,23)7-1-2-14(17)18/h2-6,8,10H,1,7,9H2/b20-10-.
What are the key properties of N-[(4-chlorophenyl)methyl]-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide?
N-[(4-chlorophenyl)methyl]-1-[2-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide has a molecular weight of 406.86 g/mol, XLogP of 3.87, 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-(4,4-difluorobut-3-enylsulfonyl)-1,3-thiazol-5-yl]methanimine oxide is sourced from PubChem (CID 150000667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).