(2Z)-4-(3,4-dichlorophenyl)-2-[[2-[(1-methylpyrrolidin-3-yl)methyl]phenyl]methylidene]thiomorpholin-3-one

C23H24Cl2N2OS — CID 22346499

IUPAC(2Z)-4-(3,4-dichlorophenyl)-2-[[2-[(1-methylpyrrolidin-3-yl)methyl]phenyl]methylidene]thiomorpholin-3-one
SMILESCN1CCC(Cc2ccccc2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)C1
InChIInChI=1S/C23H24Cl2N2OS/c1-26-9-8-16(15-26)12-17-4-2-3-5-18(17)13-22-23(28)27(10-11-29-22)19-6-7-20(24)21(25)14-19/h2-7,13-14,16H,8-12,15H2,1H3/b22-13-
InChIKeyYTQOMLBBPWAZRD-XKZIYDEJSA-N
MW447.43 g/mol
LogP5.61
Rot. Bonds4

About (2Z)-4-(3,4-dichlorophenyl)-2-[[2-[(1-methylpyrrolidin-3-yl)methyl]phenyl]methylidene]thiomorpholin-3-one

(2Z)-4-(3,4-dichlorophenyl)-2-[[2-[(1-methylpyrrolidin-3-yl)methyl]phenyl]methylidene]thiomorpholin-3-one (PubChem CID 22346499) has the molecular formula C23H24Cl2N2OS and a molecular weight of 447.43 g/mol. Its IUPAC name is (2Z)-4-(3,4-dichlorophenyl)-2-[[2-[(1-methylpyrrolidin-3-yl)methyl]phenyl]methylidene]thiomorpholin-3-one.

Molecular Properties

Compound Name(2Z)-4-(3,4-dichlorophenyl)-2-[[2-[(1-methylpyrrolidin-3-yl)methyl]phenyl]methylidene]thiomorpholin-3-one
PubChem CID22346499
Molecular FormulaC23H24Cl2N2OS
Molecular Weight447.43 g/mol
Exact Mass446.10
IUPAC Name(2Z)-4-(3,4-dichlorophenyl)-2-[[2-[(1-methylpyrrolidin-3-yl)methyl]phenyl]methylidene]thiomorpholin-3-one
SMILESCN1CCC(Cc2ccccc2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)C1
InChIInChI=1S/C23H24Cl2N2OS/c1-26-9-8-16(15-26)12-17-4-2-3-5-18(17)13-22-23(28)27(10-11-29-22)19-6-7-20(24)21(25)14-19/h2-7,13-14,16H,8-12,15H2,1H3/b22-13-
InChIKeyYTQOMLBBPWAZRD-XKZIYDEJSA-N
XLogP5.61
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.43
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-4-(3,4-dichlorophenyl)-2-[[2-[(1-methylpyrrolidin-3-yl)methyl]phenyl]methylidene]thiomorpholin-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-(3,4-dichlorophenyl)-2-[[2-[(1-methylpyrrolidin-3-yl)methyl]phenyl]methylidene]thiomorpholin-3-one?
The IUPAC name of (2Z)-4-(3,4-dichlorophenyl)-2-[[2-[(1-methylpyrrolidin-3-yl)methyl]phenyl]methylidene]thiomorpholin-3-one (CID 22346499) is (2Z)-4-(3,4-dichlorophenyl)-2-[[2-[(1-methylpyrrolidin-3-yl)methyl]phenyl]methylidene]thiomorpholin-3-one.
What is the SMILES notation for (2Z)-4-(3,4-dichlorophenyl)-2-[[2-[(1-methylpyrrolidin-3-yl)methyl]phenyl]methylidene]thiomorpholin-3-one?
The canonical SMILES for (2Z)-4-(3,4-dichlorophenyl)-2-[[2-[(1-methylpyrrolidin-3-yl)methyl]phenyl]methylidene]thiomorpholin-3-one is CN1CCC(Cc2ccccc2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)C1.
What is the InChIKey of (2Z)-4-(3,4-dichlorophenyl)-2-[[2-[(1-methylpyrrolidin-3-yl)methyl]phenyl]methylidene]thiomorpholin-3-one?
The InChIKey is YTQOMLBBPWAZRD-XKZIYDEJSA-N. The full InChI is InChI=1S/C23H24Cl2N2OS/c1-26-9-8-16(15-26)12-17-4-2-3-5-18(17)13-22-23(28)27(10-11-29-22)19-6-7-20(24)21(25)14-19/h2-7,13-14,16H,8-12,15H2,1H3/b22-13-.
What are the key properties of (2Z)-4-(3,4-dichlorophenyl)-2-[[2-[(1-methylpyrrolidin-3-yl)methyl]phenyl]methylidene]thiomorpholin-3-one?
(2Z)-4-(3,4-dichlorophenyl)-2-[[2-[(1-methylpyrrolidin-3-yl)methyl]phenyl]methylidene]thiomorpholin-3-one has a molecular weight of 447.43 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-(3,4-dichlorophenyl)-2-[[2-[(1-methylpyrrolidin-3-yl)methyl]phenyl]methylidene]thiomorpholin-3-one is sourced from PubChem (CID 22346499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).