(5E)-2-(4-benzylpiperazin-1-yl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one

C29H29N3O2S — CID 5293900

IUPAC(5E)-2-(4-benzylpiperazin-1-yl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESCc1ccc(COc2ccccc2/C=C2/SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1
InChIInChI=1S/C29H29N3O2S/c1-22-11-13-24(14-12-22)21-34-26-10-6-5-9-25(26)19-27-28(33)30-29(35-27)32-17-15-31(16-18-32)20-23-7-3-2-4-8-23/h2-14,19H,15-18,20-21H2,1H3/b27-19+
InChIKeyIQJHAIBQNCLXKL-ZXVVBBHZSA-N
MW483.64 g/mol
LogP5.36
Rot. Bonds6

About (5E)-2-(4-benzylpiperazin-1-yl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one

(5E)-2-(4-benzylpiperazin-1-yl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 5293900) has the molecular formula C29H29N3O2S and a molecular weight of 483.64 g/mol. Its IUPAC name is (5E)-2-(4-benzylpiperazin-1-yl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-(4-benzylpiperazin-1-yl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
PubChem CID5293900
Molecular FormulaC29H29N3O2S
Molecular Weight483.64 g/mol
Exact Mass483.20
IUPAC Name(5E)-2-(4-benzylpiperazin-1-yl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESCc1ccc(COc2ccccc2/C=C2/SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1
InChIInChI=1S/C29H29N3O2S/c1-22-11-13-24(14-12-22)21-34-26-10-6-5-9-25(26)19-27-28(33)30-29(35-27)32-17-15-31(16-18-32)20-23-7-3-2-4-8-23/h2-14,19H,15-18,20-21H2,1H3/b27-19+
InChIKeyIQJHAIBQNCLXKL-ZXVVBBHZSA-N
XLogP5.36
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (5E)-2-(4-benzylpiperazin-1-yl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-(4-benzylpiperazin-1-yl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one (CID 5293900) is (5E)-2-(4-benzylpiperazin-1-yl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-(4-benzylpiperazin-1-yl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-(4-benzylpiperazin-1-yl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one is Cc1ccc(COc2ccccc2/C=C2/SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1.
What is the InChIKey of (5E)-2-(4-benzylpiperazin-1-yl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is IQJHAIBQNCLXKL-ZXVVBBHZSA-N. The full InChI is InChI=1S/C29H29N3O2S/c1-22-11-13-24(14-12-22)21-34-26-10-6-5-9-25(26)19-27-28(33)30-29(35-27)32-17-15-31(16-18-32)20-23-7-3-2-4-8-23/h2-14,19H,15-18,20-21H2,1H3/b27-19+.
What are the key properties of (5E)-2-(4-benzylpiperazin-1-yl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one?
(5E)-2-(4-benzylpiperazin-1-yl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 483.64 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(4-benzylpiperazin-1-yl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 5293900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).