(5S)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C16H19N3O3S — CID 9225091

IUPAC(5S)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccccc1N1CCN(C(=O)C[C@@H]2SC(=O)NC2=O)CC1
InChIInChI=1S/C16H19N3O3S/c1-11-4-2-3-5-12(11)18-6-8-19(9-7-18)14(20)10-13-15(21)17-16(22)23-13/h2-5,13H,6-10H2,1H3,(H,17,21,22)/t13-/m0/s1
InChIKeyNNOXLRREOFGITJ-ZDUSSCGKSA-N
MW333.41 g/mol
LogP1.39
Rot. Bonds3

About (5S)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione

(5S)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 9225091) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is (5S)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
PubChem CID9225091
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name(5S)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccccc1N1CCN(C(=O)C[C@@H]2SC(=O)NC2=O)CC1
InChIInChI=1S/C16H19N3O3S/c1-11-4-2-3-5-12(11)18-6-8-19(9-7-18)14(20)10-13-15(21)17-16(22)23-13/h2-5,13H,6-10H2,1H3,(H,17,21,22)/t13-/m0/s1
InChIKeyNNOXLRREOFGITJ-ZDUSSCGKSA-N
XLogP1.39
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione 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

(2R)-2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 25353914
(5S)-5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 9208409
(2S)-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 9415539
2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 4741212
5-[2-(azepan-1-yl)-2-oxoethyl]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135497059
2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 42910003
(3R)-4-(3-methylbut-2-enyl)-3-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one
CID 42095648
(2S)-2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 8642377
2-(cyclopropylmethylamino)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 61254430
2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-1,4-benzoxazin-3-one
CID 110383358
1-[4-(2-methylphenyl)piperazin-1-yl]-2-propan-2-yloxyethanone
CID 115593324
1-cyclopropyl-4-[4-(2-methylphenyl)piperazin-1-yl]butane-1,4-dione
CID 121449078

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5S)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 9225091) is (5S)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione is Cc1ccccc1N1CCN(C(=O)C[C@@H]2SC(=O)NC2=O)CC1.
What is the InChIKey of (5S)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is NNOXLRREOFGITJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-11-4-2-3-5-12(11)18-6-8-19(9-7-18)14(20)10-13-15(21)17-16(22)23-13/h2-5,13H,6-10H2,1H3,(H,17,21,22)/t13-/m0/s1.
What are the key properties of (5S)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
(5S)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 333.41 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 9225091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).