(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(4-ethylphenyl)methylidene]-1,3-thiazol-4-one

C23H25N3OS — CID 6036841

IUPAC(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(4-ethylphenyl)methylidene]-1,3-thiazol-4-one
SMILESCCc1ccc(/C=C2\SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1
InChIInChI=1S/C23H25N3OS/c1-2-18-8-10-19(11-9-18)16-21-22(27)24-23(28-21)26-14-12-25(13-15-26)17-20-6-4-3-5-7-20/h3-11,16H,2,12-15,17H2,1H3/b21-16-
InChIKeyJCMYDASRZYZTPY-PGMHBOJBSA-N
MW391.54 g/mol
LogP4.04
Rot. Bonds4

About (5Z)-2-(4-benzylpiperazin-1-yl)-5-[(4-ethylphenyl)methylidene]-1,3-thiazol-4-one

(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(4-ethylphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 6036841) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is (5Z)-2-(4-benzylpiperazin-1-yl)-5-[(4-ethylphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(4-ethylphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID6036841
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(4-ethylphenyl)methylidene]-1,3-thiazol-4-one
SMILESCCc1ccc(/C=C2\SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1
InChIInChI=1S/C23H25N3OS/c1-2-18-8-10-19(11-9-18)16-21-22(27)24-23(28-21)26-14-12-25(13-15-26)17-20-6-4-3-5-7-20/h3-11,16H,2,12-15,17H2,1H3/b21-16-
InChIKeyJCMYDASRZYZTPY-PGMHBOJBSA-N
XLogP4.04
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-benzylpiperazin-1-yl)-5-[(4-ethylphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-(4-benzylpiperazin-1-yl)-5-[(4-ethylphenyl)methylidene]-1,3-thiazol-4-one (CID 6036841) is (5Z)-2-(4-benzylpiperazin-1-yl)-5-[(4-ethylphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-(4-benzylpiperazin-1-yl)-5-[(4-ethylphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-(4-benzylpiperazin-1-yl)-5-[(4-ethylphenyl)methylidene]-1,3-thiazol-4-one is CCc1ccc(/C=C2\SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1.
What is the InChIKey of (5Z)-2-(4-benzylpiperazin-1-yl)-5-[(4-ethylphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is JCMYDASRZYZTPY-PGMHBOJBSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-2-18-8-10-19(11-9-18)16-21-22(27)24-23(28-21)26-14-12-25(13-15-26)17-20-6-4-3-5-7-20/h3-11,16H,2,12-15,17H2,1H3/b21-16-.
What are the key properties of (5Z)-2-(4-benzylpiperazin-1-yl)-5-[(4-ethylphenyl)methylidene]-1,3-thiazol-4-one?
(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(4-ethylphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 391.54 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-benzylpiperazin-1-yl)-5-[(4-ethylphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 6036841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).