(NE)-N-[1-[4-[3-fluoro-5-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanylphenyl]ethylidene]hydroxylamine

C21H24FNO3S — CID 18654022

IUPAC(NE)-N-[1-[4-[3-fluoro-5-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanylphenyl]ethylidene]hydroxylamine
SMILESCO[C@]1(c2cc(F)cc(Sc3ccc(/C(C)=N/O)cc3)c2)CCO[C@@H](C)C1
InChIInChI=1S/C21H24FNO3S/c1-14-13-21(25-3,8-9-26-14)17-10-18(22)12-20(11-17)27-19-6-4-16(5-7-19)15(2)23-24/h4-7,10-12,14,24H,8-9,13H2,1-3H3/b23-15+/t14-,21+/m0/s1
InChIKeyPKSYYDVTKCWIMK-QJLXOANVSA-N
MW389.49 g/mol
LogP5.22
Rot. Bonds5

About (NE)-N-[1-[4-[3-fluoro-5-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanylphenyl]ethylidene]hydroxylamine

(NE)-N-[1-[4-[3-fluoro-5-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanylphenyl]ethylidene]hydroxylamine (PubChem CID 18654022) has the molecular formula C21H24FNO3S and a molecular weight of 389.49 g/mol. Its IUPAC name is (NE)-N-[1-[4-[3-fluoro-5-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanylphenyl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[4-[3-fluoro-5-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanylphenyl]ethylidene]hydroxylamine
PubChem CID18654022
Molecular FormulaC21H24FNO3S
Molecular Weight389.49 g/mol
Exact Mass389.15
IUPAC Name(NE)-N-[1-[4-[3-fluoro-5-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanylphenyl]ethylidene]hydroxylamine
SMILESCO[C@]1(c2cc(F)cc(Sc3ccc(/C(C)=N/O)cc3)c2)CCO[C@@H](C)C1
InChIInChI=1S/C21H24FNO3S/c1-14-13-21(25-3,8-9-26-14)17-10-18(22)12-20(11-17)27-19-6-4-16(5-7-19)15(2)23-24/h4-7,10-12,14,24H,8-9,13H2,1-3H3/b23-15+/t14-,21+/m0/s1
InChIKeyPKSYYDVTKCWIMK-QJLXOANVSA-N
XLogP5.22
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.49
LogP ≤ 55.22
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 (NE)-N-[1-[4-[3-fluoro-5-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanylphenyl]ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[4-[3-fluoro-5-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanylphenyl]ethylidene]hydroxylamine (CID 18654022) is (NE)-N-[1-[4-[3-fluoro-5-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanylphenyl]ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[4-[3-fluoro-5-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanylphenyl]ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[4-[3-fluoro-5-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanylphenyl]ethylidene]hydroxylamine is CO[C@]1(c2cc(F)cc(Sc3ccc(/C(C)=N/O)cc3)c2)CCO[C@@H](C)C1.
What is the InChIKey of (NE)-N-[1-[4-[3-fluoro-5-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanylphenyl]ethylidene]hydroxylamine?
The InChIKey is PKSYYDVTKCWIMK-QJLXOANVSA-N. The full InChI is InChI=1S/C21H24FNO3S/c1-14-13-21(25-3,8-9-26-14)17-10-18(22)12-20(11-17)27-19-6-4-16(5-7-19)15(2)23-24/h4-7,10-12,14,24H,8-9,13H2,1-3H3/b23-15+/t14-,21+/m0/s1.
What are the key properties of (NE)-N-[1-[4-[3-fluoro-5-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanylphenyl]ethylidene]hydroxylamine?
(NE)-N-[1-[4-[3-fluoro-5-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanylphenyl]ethylidene]hydroxylamine has a molecular weight of 389.49 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[4-[3-fluoro-5-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanylphenyl]ethylidene]hydroxylamine is sourced from PubChem (CID 18654022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).