2-[2-(4-fluorophenyl)-5,6-dimethyl-1-(4-methylpiperazin-1-yl)-3-sulfanylideneisoindol-1-yl]ethenone

C23H24FN3OS — CID 87623702

IUPAC2-[2-(4-fluorophenyl)-5,6-dimethyl-1-(4-methylpiperazin-1-yl)-3-sulfanylideneisoindol-1-yl]ethenone
SMILESCc1cc2c(cc1C)C(C=C=O)(N1CCN(C)CC1)N(c1ccc(F)cc1)C2=S
InChIInChI=1S/C23H24FN3OS/c1-16-14-20-21(15-17(16)2)23(8-13-28,26-11-9-25(3)10-12-26)27(22(20)29)19-6-4-18(24)5-7-19/h4-8,14-15H,9-12H2,1-3H3
InChIKeyLFZOZYDBSPBWLE-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.43
Rot. Bonds3

About 2-[2-(4-fluorophenyl)-5,6-dimethyl-1-(4-methylpiperazin-1-yl)-3-sulfanylideneisoindol-1-yl]ethenone

2-[2-(4-fluorophenyl)-5,6-dimethyl-1-(4-methylpiperazin-1-yl)-3-sulfanylideneisoindol-1-yl]ethenone (PubChem CID 87623702) has the molecular formula C23H24FN3OS and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-5,6-dimethyl-1-(4-methylpiperazin-1-yl)-3-sulfanylideneisoindol-1-yl]ethenone.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-5,6-dimethyl-1-(4-methylpiperazin-1-yl)-3-sulfanylideneisoindol-1-yl]ethenone
PubChem CID87623702
Molecular FormulaC23H24FN3OS
Molecular Weight409.53 g/mol
Exact Mass409.16
IUPAC Name2-[2-(4-fluorophenyl)-5,6-dimethyl-1-(4-methylpiperazin-1-yl)-3-sulfanylideneisoindol-1-yl]ethenone
SMILESCc1cc2c(cc1C)C(C=C=O)(N1CCN(C)CC1)N(c1ccc(F)cc1)C2=S
InChIInChI=1S/C23H24FN3OS/c1-16-14-20-21(15-17(16)2)23(8-13-28,26-11-9-25(3)10-12-26)27(22(20)29)19-6-4-18(24)5-7-19/h4-8,14-15H,9-12H2,1-3H3
InChIKeyLFZOZYDBSPBWLE-UHFFFAOYSA-N
XLogP3.43
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[2-(4-fluorophenyl)-5,6-dimethyl-1-(4-methylpiperazin-1-yl)-3-sulfanylideneisoindol-1-yl]ethenone with MolForge

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

Launch Full Analysis

Related Compounds

3-Methyl-1-[(4-phenylpiperidyl)methyl]-3-hydrobenzimidazole-2-thione
CID 808442
2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 23084559
1-[(2-fluoro-4,6-dimethylphenyl)methyl]-2,3-dimethyl-2H-benzimidazole
CID 59757556
3-Ethyl-2-(4-fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)isoindol-1-one
CID 68918110
2-(4-fluorophenyl)-5,6-dimethyl-3-[2-(4-methylpiperazin-1-yl)-2-sulfanylideneethyl]-3H-isoindole-1-thione
CID 87623342
2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)ethanethial
CID 87623669
2-(4-Fluorophenyl)-5,6-dimethyl-3-(4-methylpiperazin-1-yl)-3-(2-sulfanylideneethenyl)isoindole-1-thione
CID 87623672
2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]-2-(4-methylpiperazin-1-yl)acetaldehyde
CID 87623701
3-(2,3-dihydro-1H-inden-5-ylmethyl)-5-fluoro-1-methylbenzimidazol-2-one
CID 169945269
15,17-Dimethyl-4,11-diazatetracyclo[12.2.2.14,11.05,10]nonadeca-1(16),5,7,9,14,17-hexaen-19-one
CID 11460562
S-(4-methylpiperazin-1-yl) 2-[2-(4-fluorophenyl)-5,6-dimethyl-3-sulfanylidene-1H-isoindol-1-yl]ethanethioate
CID 23084576
4-(2,4-difluorophenyl)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)piperazine-1-carboxamide
CID 146081779

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-5,6-dimethyl-1-(4-methylpiperazin-1-yl)-3-sulfanylideneisoindol-1-yl]ethenone?
The IUPAC name of 2-[2-(4-fluorophenyl)-5,6-dimethyl-1-(4-methylpiperazin-1-yl)-3-sulfanylideneisoindol-1-yl]ethenone (CID 87623702) is 2-[2-(4-fluorophenyl)-5,6-dimethyl-1-(4-methylpiperazin-1-yl)-3-sulfanylideneisoindol-1-yl]ethenone.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-5,6-dimethyl-1-(4-methylpiperazin-1-yl)-3-sulfanylideneisoindol-1-yl]ethenone?
The canonical SMILES for 2-[2-(4-fluorophenyl)-5,6-dimethyl-1-(4-methylpiperazin-1-yl)-3-sulfanylideneisoindol-1-yl]ethenone is Cc1cc2c(cc1C)C(C=C=O)(N1CCN(C)CC1)N(c1ccc(F)cc1)C2=S.
What is the InChIKey of 2-[2-(4-fluorophenyl)-5,6-dimethyl-1-(4-methylpiperazin-1-yl)-3-sulfanylideneisoindol-1-yl]ethenone?
The InChIKey is LFZOZYDBSPBWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3OS/c1-16-14-20-21(15-17(16)2)23(8-13-28,26-11-9-25(3)10-12-26)27(22(20)29)19-6-4-18(24)5-7-19/h4-8,14-15H,9-12H2,1-3H3.
What are the key properties of 2-[2-(4-fluorophenyl)-5,6-dimethyl-1-(4-methylpiperazin-1-yl)-3-sulfanylideneisoindol-1-yl]ethenone?
2-[2-(4-fluorophenyl)-5,6-dimethyl-1-(4-methylpiperazin-1-yl)-3-sulfanylideneisoindol-1-yl]ethenone has a molecular weight of 409.53 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-5,6-dimethyl-1-(4-methylpiperazin-1-yl)-3-sulfanylideneisoindol-1-yl]ethenone is sourced from PubChem (CID 87623702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).