2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl acetate

C24H27ClN2O2S — CID 6436640

💊View drug profile → zuclopenthixol acetate
IUPAC2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C24H27ClN2O2S/c1-18(28)29-16-15-27-13-11-26(12-14-27)10-4-6-20-21-5-2-3-7-23(21)30-24-9-8-19(25)17-22(20)24/h2-3,5-9,17H,4,10-16H2,1H3/b20-6-
InChIKeyOXAUOBQMCDIVPQ-IOXNKQMXSA-N
MW443.01 g/mol
LogP4.81
Rot. Bonds6

About 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl acetate

2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl acetate (PubChem CID 6436640) has the molecular formula C24H27ClN2O2S and a molecular weight of 443.01 g/mol. Its IUPAC name is 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl acetate
PubChem CID6436640
Molecular FormulaC24H27ClN2O2S
Molecular Weight443.01 g/mol
Exact Mass442.15
IUPAC Name2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C24H27ClN2O2S/c1-18(28)29-16-15-27-13-11-26(12-14-27)10-4-6-20-21-5-2-3-7-23(21)30-24-9-8-19(25)17-22(20)24/h2-3,5-9,17H,4,10-16H2,1H3/b20-6-
InChIKeyOXAUOBQMCDIVPQ-IOXNKQMXSA-N
XLogP4.81
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.01
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}

Analyze 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl acetate 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

Zuclopenthixol
CID 5311507
Clopenthixol
CID 12454
Zuclopenthixol Hydrochloride
CID 6433208
Zuclopenthixol Decanoate
CID 6450333
trans-Clopenthixol
CID 5372683
1-Piperazineethanol, 4-((3Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)propyl)-, hydrochloride (1:2)
CID 25102584
Clopenthixol dihydrochloride, trans
CID 6446379
Clopenthixol dihydrochloride
CID 12453
Clopenthixol decanoate
CID 6450313
Chlorpenthixol dihydrochloride
CID 54605973
Thioxanthene, 2,7-dichloro-9-(3-(4-(2-hydroxyethyl)piperazinyl)propylidene)-, dihydrochloride
CID 3047989
Thioxanthene, 2-chloro-9-(3-(4-(3-hydroxypropyl)piperazinyl)propylidene)-, dihydrochloride
CID 6446670

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl acetate?
The IUPAC name of 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl acetate (CID 6436640) is 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl acetate.
What is the SMILES notation for 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl acetate?
The canonical SMILES for 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl acetate is CC(=O)OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl acetate?
The InChIKey is OXAUOBQMCDIVPQ-IOXNKQMXSA-N. The full InChI is InChI=1S/C24H27ClN2O2S/c1-18(28)29-16-15-27-13-11-26(12-14-27)10-4-6-20-21-5-2-3-7-23(21)30-24-9-8-19(25)17-22(20)24/h2-3,5-9,17H,4,10-16H2,1H3/b20-6-.
What are the key properties of 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl acetate?
2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl acetate has a molecular weight of 443.01 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl acetate is sourced from PubChem (CID 6436640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).