(2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one;hydrochloride

C22H24Cl3N3OS — CID 6506051

IUPAC(2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one;hydrochloride
SMILESCN1CCN(c2ccccc2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1.Cl
InChIInChI=1S/C22H23Cl2N3OS.ClH/c1-25-8-10-26(11-9-25)20-5-3-2-4-16(20)14-21-22(28)27(12-13-29-21)17-6-7-18(23)19(24)15-17;/h2-7,14-15H,8-13H2,1H3;1H/b21-14-;
InChIKeyNMTRXBJYASHMND-UXTSPRGOSA-N
MW484.88 g/mol
LogP5.29
Rot. Bonds3

About (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one;hydrochloride

(2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one;hydrochloride (PubChem CID 6506051) has the molecular formula C22H24Cl3N3OS and a molecular weight of 484.88 g/mol. Its IUPAC name is (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one;hydrochloride.

Molecular Properties

Compound Name(2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one;hydrochloride
PubChem CID6506051
Molecular FormulaC22H24Cl3N3OS
Molecular Weight484.88 g/mol
Exact Mass483.07
IUPAC Name(2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one;hydrochloride
SMILESCN1CCN(c2ccccc2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1.Cl
InChIInChI=1S/C22H23Cl2N3OS.ClH/c1-25-8-10-26(11-9-25)20-5-3-2-4-16(20)14-21-22(28)27(12-13-29-21)17-6-7-18(23)19(24)15-17;/h2-7,14-15H,8-13H2,1H3;1H/b21-14-;
InChIKeyNMTRXBJYASHMND-UXTSPRGOSA-N
XLogP5.29
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.88
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one;hydrochloride 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

Elzasonan
CID 6914152
(2E)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 6440590
2-{[(2-Chlorophenyl)methyl]sulfanyl}-1-[4-(4-chlorophenyl)piperazin-1-YL]ethan-1-one
CID 4119948
3-[(3-Chlorophenyl)methylsulfanyl]-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 4219379
1-[4-(5-Chloro-2-methylphenyl)piperazin-1-YL]-3-{[(2-fluorophenyl)methyl]sulfanyl}propan-1-one
CID 4987741
4-({2-[4-(5-Chloro-2-methylphenyl)piperazino]-2-oxoethyl}sulfanyl)-1-methyl-2(1H)-quinolinone
CID 16002937
1-{3-[4-(3-Chloro-phenyl)-piperazin-1-yl]-propyl}-1H-quinolin-2-one
CID 44298932
4-(3,4-Dichlorophenyl)-2-(2-(piperazin-1-yl)benzyl)thiomorpholin-3-one
CID 45483458
1-[4-(4-Chlorophenyl)piperazin-1-YL]-2-{[(4-fluorophenyl)methyl]sulfanyl}ethan-1-one
CID 3440657
3-{[(2-Chlorophenyl)methyl]sulfanyl}-1-[4-(3-chlorophenyl)piperazin-1-YL]propan-1-one
CID 4134012
1-[4-(5-Chloro-2-methylphenyl)piperazin-1-YL]-2-{[(4-methylphenyl)methyl]sulfanyl}ethan-1-one
CID 4229848
1-[4-(4-Chlorophenyl)piperazin-1-YL]-3-{[(2-fluorophenyl)methyl]sulfanyl}propan-1-one
CID 5053573

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one;hydrochloride?
The IUPAC name of (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one;hydrochloride (CID 6506051) is (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one;hydrochloride.
What is the SMILES notation for (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one;hydrochloride?
The canonical SMILES for (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one;hydrochloride is CN1CCN(c2ccccc2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1.Cl.
What is the InChIKey of (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one;hydrochloride?
The InChIKey is NMTRXBJYASHMND-UXTSPRGOSA-N. The full InChI is InChI=1S/C22H23Cl2N3OS.ClH/c1-25-8-10-26(11-9-25)20-5-3-2-4-16(20)14-21-22(28)27(12-13-29-21)17-6-7-18(23)19(24)15-17;/h2-7,14-15H,8-13H2,1H3;1H/b21-14-;.
What are the key properties of (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one;hydrochloride?
(2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one;hydrochloride has a molecular weight of 484.88 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one;hydrochloride is sourced from PubChem (CID 6506051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).