4-fluoro-3-[1-[(Z)-2-iminoethylideneamino]ethenoxymethyl]-N-methylaniline;3-(4-methylpiperazin-1-yl)sulfanylbenzaldehyde

C24H30FN5O2S — CID 142983983

IUPAC4-fluoro-3-[1-[(Z)-2-iminoethylideneamino]ethenoxymethyl]-N-methylaniline;3-(4-methylpiperazin-1-yl)sulfanylbenzaldehyde
SMILESCN1CCN(Sc2cccc(C=O)c2)CC1.[H]/N=C/C=N\C(=C)OCc1cc(NC)ccc1F
InChIInChI=1S/C12H14FN3O.C12H16N2OS/c1-9(16-6-5-14)17-8-10-7-11(15-2)3-4-12(10)13;1-13-5-7-14(8-6-13)16-12-4-2-3-11(9-12)10-15/h3-7,14-15H,1,8H2,2H3;2-4,9-10H,5-8H2,1H3/b14-5+,16-6-;
InChIKeyLAIXTCGDKYIMQH-WNPNJUBGSA-N
MW471.60 g/mol
LogP4.33
Rot. Bonds9

About 4-fluoro-3-[1-[(Z)-2-iminoethylideneamino]ethenoxymethyl]-N-methylaniline;3-(4-methylpiperazin-1-yl)sulfanylbenzaldehyde

4-fluoro-3-[1-[(Z)-2-iminoethylideneamino]ethenoxymethyl]-N-methylaniline;3-(4-methylpiperazin-1-yl)sulfanylbenzaldehyde (PubChem CID 142983983) has the molecular formula C24H30FN5O2S and a molecular weight of 471.60 g/mol. Its IUPAC name is 4-fluoro-3-[1-[(Z)-2-iminoethylideneamino]ethenoxymethyl]-N-methylaniline;3-(4-methylpiperazin-1-yl)sulfanylbenzaldehyde.

Molecular Properties

Compound Name4-fluoro-3-[1-[(Z)-2-iminoethylideneamino]ethenoxymethyl]-N-methylaniline;3-(4-methylpiperazin-1-yl)sulfanylbenzaldehyde
PubChem CID142983983
Molecular FormulaC24H30FN5O2S
Molecular Weight471.60 g/mol
Exact Mass471.21
IUPAC Name4-fluoro-3-[1-[(Z)-2-iminoethylideneamino]ethenoxymethyl]-N-methylaniline;3-(4-methylpiperazin-1-yl)sulfanylbenzaldehyde
SMILESCN1CCN(Sc2cccc(C=O)c2)CC1.[H]/N=C/C=N\C(=C)OCc1cc(NC)ccc1F
InChIInChI=1S/C12H14FN3O.C12H16N2OS/c1-9(16-6-5-14)17-8-10-7-11(15-2)3-4-12(10)13;1-13-5-7-14(8-6-13)16-12-4-2-3-11(9-12)10-15/h3-7,14-15H,1,8H2,2H3;2-4,9-10H,5-8H2,1H3/b14-5+,16-6-;
InChIKeyLAIXTCGDKYIMQH-WNPNJUBGSA-N
XLogP4.33
TPSA81.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[1-[(Z)-2-iminoethylideneamino]ethenoxymethyl]-N-methylaniline;3-(4-methylpiperazin-1-yl)sulfanylbenzaldehyde?
The IUPAC name of 4-fluoro-3-[1-[(Z)-2-iminoethylideneamino]ethenoxymethyl]-N-methylaniline;3-(4-methylpiperazin-1-yl)sulfanylbenzaldehyde (CID 142983983) is 4-fluoro-3-[1-[(Z)-2-iminoethylideneamino]ethenoxymethyl]-N-methylaniline;3-(4-methylpiperazin-1-yl)sulfanylbenzaldehyde.
What is the SMILES notation for 4-fluoro-3-[1-[(Z)-2-iminoethylideneamino]ethenoxymethyl]-N-methylaniline;3-(4-methylpiperazin-1-yl)sulfanylbenzaldehyde?
The canonical SMILES for 4-fluoro-3-[1-[(Z)-2-iminoethylideneamino]ethenoxymethyl]-N-methylaniline;3-(4-methylpiperazin-1-yl)sulfanylbenzaldehyde is CN1CCN(Sc2cccc(C=O)c2)CC1.[H]/N=C/C=N\C(=C)OCc1cc(NC)ccc1F.
What is the InChIKey of 4-fluoro-3-[1-[(Z)-2-iminoethylideneamino]ethenoxymethyl]-N-methylaniline;3-(4-methylpiperazin-1-yl)sulfanylbenzaldehyde?
The InChIKey is LAIXTCGDKYIMQH-WNPNJUBGSA-N. The full InChI is InChI=1S/C12H14FN3O.C12H16N2OS/c1-9(16-6-5-14)17-8-10-7-11(15-2)3-4-12(10)13;1-13-5-7-14(8-6-13)16-12-4-2-3-11(9-12)10-15/h3-7,14-15H,1,8H2,2H3;2-4,9-10H,5-8H2,1H3/b14-5+,16-6-;.
What are the key properties of 4-fluoro-3-[1-[(Z)-2-iminoethylideneamino]ethenoxymethyl]-N-methylaniline;3-(4-methylpiperazin-1-yl)sulfanylbenzaldehyde?
4-fluoro-3-[1-[(Z)-2-iminoethylideneamino]ethenoxymethyl]-N-methylaniline;3-(4-methylpiperazin-1-yl)sulfanylbenzaldehyde has a molecular weight of 471.60 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[1-[(Z)-2-iminoethylideneamino]ethenoxymethyl]-N-methylaniline;3-(4-methylpiperazin-1-yl)sulfanylbenzaldehyde is sourced from PubChem (CID 142983983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).