(NZ)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-2-methylpropylidene]hydroxylamine

C22H26FNO3S — CID 18996101

IUPAC(NZ)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-2-methylpropylidene]hydroxylamine
SMILESCOC1(c2cc(F)cc(Sc3ccc(/C(=N\O)C(C)C)cc3)c2)CCOCC1
InChIInChI=1S/C22H26FNO3S/c1-15(2)21(24-25)16-4-6-19(7-5-16)28-20-13-17(12-18(23)14-20)22(26-3)8-10-27-11-9-22/h4-7,12-15,25H,8-11H2,1-3H3/b24-21-
InChIKeyIZDFUYSWJMWVSU-FLFQWRMESA-N
MW403.52 g/mol
LogP5.46
Rot. Bonds6

About (NZ)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-2-methylpropylidene]hydroxylamine

(NZ)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-2-methylpropylidene]hydroxylamine (PubChem CID 18996101) has the molecular formula C22H26FNO3S and a molecular weight of 403.52 g/mol. Its IUPAC name is (NZ)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-2-methylpropylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-2-methylpropylidene]hydroxylamine
PubChem CID18996101
Molecular FormulaC22H26FNO3S
Molecular Weight403.52 g/mol
Exact Mass403.16
IUPAC Name(NZ)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-2-methylpropylidene]hydroxylamine
SMILESCOC1(c2cc(F)cc(Sc3ccc(/C(=N\O)C(C)C)cc3)c2)CCOCC1
InChIInChI=1S/C22H26FNO3S/c1-15(2)21(24-25)16-4-6-19(7-5-16)28-20-13-17(12-18(23)14-20)22(26-3)8-10-27-11-9-22/h4-7,12-15,25H,8-11H2,1-3H3/b24-21-
InChIKeyIZDFUYSWJMWVSU-FLFQWRMESA-N
XLogP5.46
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 (NZ)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-2-methylpropylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-2-methylpropylidene]hydroxylamine (CID 18996101) is (NZ)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-2-methylpropylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-2-methylpropylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-2-methylpropylidene]hydroxylamine is COC1(c2cc(F)cc(Sc3ccc(/C(=N\O)C(C)C)cc3)c2)CCOCC1.
What is the InChIKey of (NZ)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-2-methylpropylidene]hydroxylamine?
The InChIKey is IZDFUYSWJMWVSU-FLFQWRMESA-N. The full InChI is InChI=1S/C22H26FNO3S/c1-15(2)21(24-25)16-4-6-19(7-5-16)28-20-13-17(12-18(23)14-20)22(26-3)8-10-27-11-9-22/h4-7,12-15,25H,8-11H2,1-3H3/b24-21-.
What are the key properties of (NZ)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-2-methylpropylidene]hydroxylamine?
(NZ)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-2-methylpropylidene]hydroxylamine has a molecular weight of 403.52 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-2-methylpropylidene]hydroxylamine is sourced from PubChem (CID 18996101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).