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

C15H16ClN3O3S — CID 9208409

IUPAC(5S)-5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)[C@H](CC(=O)N2CCN(c3cccc(Cl)c3)CC2)S1
InChIInChI=1S/C15H16ClN3O3S/c16-10-2-1-3-11(8-10)18-4-6-19(7-5-18)13(20)9-12-14(21)17-15(22)23-12/h1-3,8,12H,4-7,9H2,(H,17,21,22)/t12-/m0/s1
InChIKeyNVZHGFCTFUNQIP-LBPRGKRZSA-N
MW353.83 g/mol
LogP1.73
Rot. Bonds3

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

(5S)-5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 9208409) has the molecular formula C15H16ClN3O3S and a molecular weight of 353.83 g/mol. Its IUPAC name is (5S)-5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
PubChem CID9208409
Molecular FormulaC15H16ClN3O3S
Molecular Weight353.83 g/mol
Exact Mass353.06
IUPAC Name(5S)-5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)[C@H](CC(=O)N2CCN(c3cccc(Cl)c3)CC2)S1
InChIInChI=1S/C15H16ClN3O3S/c16-10-2-1-3-11(8-10)18-4-6-19(7-5-18)13(20)9-12-14(21)17-15(22)23-12/h1-3,8,12H,4-7,9H2,(H,17,21,22)/t12-/m0/s1
InChIKeyNVZHGFCTFUNQIP-LBPRGKRZSA-N
XLogP1.73
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[2-[4-(3-hydroxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 97236864
(5S)-5-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 9225091
7-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 163338890
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941987
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
6-chloro-2-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55588937
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796
(2S)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethyl)-4H-1,4-benzothiazin-3-one
CID 25360312
6-chloro-2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 42927068
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 17463588
8-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 163338900

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5S)-5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 9208409) is (5S)-5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)[C@H](CC(=O)N2CCN(c3cccc(Cl)c3)CC2)S1.
What is the InChIKey of (5S)-5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is NVZHGFCTFUNQIP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16ClN3O3S/c16-10-2-1-3-11(8-10)18-4-6-19(7-5-18)13(20)9-12-14(21)17-15(22)23-12/h1-3,8,12H,4-7,9H2,(H,17,21,22)/t12-/m0/s1.
What are the key properties of (5S)-5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
(5S)-5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 353.83 g/mol, XLogP of 1.73, 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-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 9208409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).