3-[3-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one

C19H24N4O2S2 — CID 46638082

IUPAC3-[3-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
SMILESCC(c1nc2ccccc2s1)N1CCN(C(=O)CCN2CCSC2=O)CC1
InChIInChI=1S/C19H24N4O2S2/c1-14(18-20-15-4-2-3-5-16(15)27-18)21-8-10-22(11-9-21)17(24)6-7-23-12-13-26-19(23)25/h2-5,14H,6-13H2,1H3
InChIKeyLPBYUMZQEGHLCS-UHFFFAOYSA-N
MW404.56 g/mol
LogP3.06
Rot. Bonds5

About 3-[3-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one

3-[3-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one (PubChem CID 46638082) has the molecular formula C19H24N4O2S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 3-[3-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name3-[3-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
PubChem CID46638082
Molecular FormulaC19H24N4O2S2
Molecular Weight404.56 g/mol
Exact Mass404.13
IUPAC Name3-[3-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
SMILESCC(c1nc2ccccc2s1)N1CCN(C(=O)CCN2CCSC2=O)CC1
InChIInChI=1S/C19H24N4O2S2/c1-14(18-20-15-4-2-3-5-16(15)27-18)21-8-10-22(11-9-21)17(24)6-7-23-12-13-26-19(23)25/h2-5,14H,6-13H2,1H3
InChIKeyLPBYUMZQEGHLCS-UHFFFAOYSA-N
XLogP3.06
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one 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

1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]ethanone
CID 47110924
N-[3-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]thiophene-2-carboxamide
CID 31424059
N-(1,3-benzothiazol-2-ylmethyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18110819
N-(1,3-benzothiazol-2-yl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18093634
1,3-benzothiazol-2-ylmethyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 40765621
3-[3-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 45353979
[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 56810069
[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95590599
N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 24505875
1-[4-[3-(1,3-benzothiazol-2-yl)propanoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 51151486
ethyl N-[1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46492355
3-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1,3-thiazolidin-2-one
CID 58847393

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one?
The IUPAC name of 3-[3-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one (CID 46638082) is 3-[3-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one.
What is the SMILES notation for 3-[3-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one?
The canonical SMILES for 3-[3-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one is CC(c1nc2ccccc2s1)N1CCN(C(=O)CCN2CCSC2=O)CC1.
What is the InChIKey of 3-[3-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one?
The InChIKey is LPBYUMZQEGHLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S2/c1-14(18-20-15-4-2-3-5-16(15)27-18)21-8-10-22(11-9-21)17(24)6-7-23-12-13-26-19(23)25/h2-5,14H,6-13H2,1H3.
What are the key properties of 3-[3-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one?
3-[3-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one has a molecular weight of 404.56 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 46638082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).