(5Z)-5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C21H28ClN3O2S — CID 87262385

IUPAC(5Z)-5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCN(CCC)C1CCCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)C1
InChIInChI=1S/C21H28ClN3O2S/c1-3-10-24(11-4-2)16-8-6-12-25(14-16)19-15(7-5-9-17(19)22)13-18-20(26)23-21(27)28-18/h5,7,9,13,16H,3-4,6,8,10-12,14H2,1-2H3,(H,23,26,27)/b18-13-
InChIKeySTVUNYMVAGCJLS-AQTBWJFISA-N
MW421.99 g/mol
LogP4.75
Rot. Bonds7

About (5Z)-5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87262385) has the molecular formula C21H28ClN3O2S and a molecular weight of 421.99 g/mol. Its IUPAC name is (5Z)-5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87262385
Molecular FormulaC21H28ClN3O2S
Molecular Weight421.99 g/mol
Exact Mass421.16
IUPAC Name(5Z)-5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCN(CCC)C1CCCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)C1
InChIInChI=1S/C21H28ClN3O2S/c1-3-10-24(11-4-2)16-8-6-12-25(14-16)19-15(7-5-9-17(19)22)13-18-20(26)23-21(27)28-18/h5,7,9,13,16H,3-4,6,8,10-12,14H2,1-2H3,(H,23,26,27)/b18-13-
InChIKeySTVUNYMVAGCJLS-AQTBWJFISA-N
XLogP4.75
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.99
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5Z)-5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 87262385) is (5Z)-5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCCN(CCC)C1CCCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)C1.
What is the InChIKey of (5Z)-5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is STVUNYMVAGCJLS-AQTBWJFISA-N. The full InChI is InChI=1S/C21H28ClN3O2S/c1-3-10-24(11-4-2)16-8-6-12-25(14-16)19-15(7-5-9-17(19)22)13-18-20(26)23-21(27)28-18/h5,7,9,13,16H,3-4,6,8,10-12,14H2,1-2H3,(H,23,26,27)/b18-13-.
What are the key properties of (5Z)-5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 421.99 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-chloro-2-[3-(dipropylamino)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87262385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).