N-[(3S)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide

C18H21ClN4O3S — CID 123313798

IUPACN-[(3S)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)N[C@H]1CCN(c2c(Cl)cccc2C=C2SC(=O)NC2=O)C1
InChIInChI=1S/C18H21ClN4O3S/c1-22(2)10-15(24)20-12-6-7-23(9-12)16-11(4-3-5-13(16)19)8-14-17(25)21-18(26)27-14/h3-5,8,12H,6-7,9-10H2,1-2H3,(H,20,24)(H,21,25,26)/t12-/m0/s1
InChIKeyALFVXSXQXVFWAW-LBPRGKRZSA-N
MW408.91 g/mol
LogP1.92
Rot. Bonds5

About N-[(3S)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide

N-[(3S)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide (PubChem CID 123313798) has the molecular formula C18H21ClN4O3S and a molecular weight of 408.91 g/mol. Its IUPAC name is N-[(3S)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide
PubChem CID123313798
Molecular FormulaC18H21ClN4O3S
Molecular Weight408.91 g/mol
Exact Mass408.10
IUPAC NameN-[(3S)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)N[C@H]1CCN(c2c(Cl)cccc2C=C2SC(=O)NC2=O)C1
InChIInChI=1S/C18H21ClN4O3S/c1-22(2)10-15(24)20-12-6-7-23(9-12)16-11(4-3-5-13(16)19)8-14-17(25)21-18(26)27-14/h3-5,8,12H,6-7,9-10H2,1-2H3,(H,20,24)(H,21,25,26)/t12-/m0/s1
InChIKeyALFVXSXQXVFWAW-LBPRGKRZSA-N
XLogP1.92
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(3S)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide 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

N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-pyridin-4-ylacetamide
CID 44610100
N-[(3S)-1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-1-methyl-4,5-dihydroimidazole-2-carboxamide
CID 89110204
(5Z)-5-[[3-chloro-2-[(3R)-3-[2-(methylamino)ethylamino]piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 44609481
tert-butyl N-[(3R)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 123966464
5-[[2-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 90763012
(5Z)-5-[[2-(3-amino-4-methylpiperidin-1-yl)-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 44609484
(5Z)-5-[[2-[(3R)-3-(butylamino)piperidin-1-yl]-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 143920385
tert-butyl N-[1-[2-chloro-6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-4-hydroxypiperidin-3-yl]carbamate
CID 140567657
tert-butyl N-[(3S)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenyl]pyrrolidin-3-yl]carbamate
CID 58423258
tert-butyl N-[(3S)-1-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenyl]pyrrolidin-3-yl]carbamate
CID 58423323
(5Z)-5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87262385
5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75081681

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[(3S)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide (CID 123313798) is N-[(3S)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[(3S)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[(3S)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide is CN(C)CC(=O)N[C@H]1CCN(c2c(Cl)cccc2C=C2SC(=O)NC2=O)C1.
What is the InChIKey of N-[(3S)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide?
The InChIKey is ALFVXSXQXVFWAW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21ClN4O3S/c1-22(2)10-15(24)20-12-6-7-23(9-12)16-11(4-3-5-13(16)19)8-14-17(25)21-18(26)27-14/h3-5,8,12H,6-7,9-10H2,1-2H3,(H,20,24)(H,21,25,26)/t12-/m0/s1.
What are the key properties of N-[(3S)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide?
N-[(3S)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide has a molecular weight of 408.91 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-chloro-6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]pyrrolidin-3-yl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 123313798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).