(5Z)-5-[[3-[4-(4-ethylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

C23H23N5O2S — CID 89493865

IUPAC(5Z)-5-[[3-[4-(4-ethylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCN1CCN(c2ccc(-n3cnc4ccc(/C=C5\SC(=O)NC5=O)cc43)cc2)CC1
InChIInChI=1S/C23H23N5O2S/c1-2-26-9-11-27(12-10-26)17-4-6-18(7-5-17)28-15-24-19-8-3-16(13-20(19)28)14-21-22(29)25-23(30)31-21/h3-8,13-15H,2,9-12H2,1H3,(H,25,29,30)/b21-14-
InChIKeyXXUQRJOKUMPPPA-STZFKDTASA-N
MW433.54 g/mol
LogP3.49
Rot. Bonds4

About (5Z)-5-[[3-[4-(4-ethylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-[4-(4-ethylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 89493865) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is (5Z)-5-[[3-[4-(4-ethylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-[4-(4-ethylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID89493865
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name(5Z)-5-[[3-[4-(4-ethylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCN1CCN(c2ccc(-n3cnc4ccc(/C=C5\SC(=O)NC5=O)cc43)cc2)CC1
InChIInChI=1S/C23H23N5O2S/c1-2-26-9-11-27(12-10-26)17-4-6-18(7-5-17)28-15-24-19-8-3-16(13-20(19)28)14-21-22(29)25-23(30)31-21/h3-8,13-15H,2,9-12H2,1H3,(H,25,29,30)/b21-14-
InChIKeyXXUQRJOKUMPPPA-STZFKDTASA-N
XLogP3.49
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-[4-(4-ethylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-[4-(4-ethylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 89493865) is (5Z)-5-[[3-[4-(4-ethylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-[4-(4-ethylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-[4-(4-ethylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is CCN1CCN(c2ccc(-n3cnc4ccc(/C=C5\SC(=O)NC5=O)cc43)cc2)CC1.
What is the InChIKey of (5Z)-5-[[3-[4-(4-ethylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is XXUQRJOKUMPPPA-STZFKDTASA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-2-26-9-11-27(12-10-26)17-4-6-18(7-5-17)28-15-24-19-8-3-16(13-20(19)28)14-21-22(29)25-23(30)31-21/h3-8,13-15H,2,9-12H2,1H3,(H,25,29,30)/b21-14-.
What are the key properties of (5Z)-5-[[3-[4-(4-ethylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-[4-(4-ethylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 433.54 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-[4-(4-ethylpiperazin-1-yl)phenyl]benzimidazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 89493865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).