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

C24H28Cl2N2O2S — CID 54606169

IUPAC2-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl acetate;hydrochloride
SMILESCC(=O)OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(Cl)cc32)CC1.Cl
InChIInChI=1S/C24H27ClN2O2S.ClH/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;1H/b20-6+;
InChIKeySRIYETPYZVBNCP-AWQYJPFXSA-N
MW479.47 g/mol
LogP5.23
Rot. Bonds6

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

2-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl acetate;hydrochloride (PubChem CID 54606169) has the molecular formula C24H28Cl2N2O2S and a molecular weight of 479.47 g/mol. Its IUPAC name is 2-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl acetate;hydrochloride.

Molecular Properties

Compound Name2-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl acetate;hydrochloride
PubChem CID54606169
Molecular FormulaC24H28Cl2N2O2S
Molecular Weight479.47 g/mol
Exact Mass478.12
IUPAC Name2-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl acetate;hydrochloride
SMILESCC(=O)OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(Cl)cc32)CC1.Cl
InChIInChI=1S/C24H27ClN2O2S.ClH/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;1H/b20-6+;
InChIKeySRIYETPYZVBNCP-AWQYJPFXSA-N
XLogP5.23
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.47
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Zuclopenthixol
CID 5311507
Zuclopenthixol Acetate
CID 6436640
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl acetate;hydrochloride?
The IUPAC name of 2-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl acetate;hydrochloride (CID 54606169) is 2-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl acetate;hydrochloride.
What is the SMILES notation for 2-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl acetate;hydrochloride?
The canonical SMILES for 2-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl acetate;hydrochloride is CC(=O)OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(Cl)cc32)CC1.Cl.
What is the InChIKey of 2-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl acetate;hydrochloride?
The InChIKey is SRIYETPYZVBNCP-AWQYJPFXSA-N. The full InChI is InChI=1S/C24H27ClN2O2S.ClH/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;1H/b20-6+;.
What are the key properties of 2-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl acetate;hydrochloride?
2-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl acetate;hydrochloride has a molecular weight of 479.47 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3E)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]ethyl acetate;hydrochloride is sourced from PubChem (CID 54606169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).