[4-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] benzoate

C28H25N3O3S — CID 3819239

IUPAC[4-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] benzoate
SMILESCc1ccc(N2CCN(C3=NC(=O)C(=Cc4ccc(OC(=O)c5ccccc5)cc4)S3)CC2)cc1
InChIInChI=1S/C28H25N3O3S/c1-20-7-11-23(12-8-20)30-15-17-31(18-16-30)28-29-26(32)25(35-28)19-21-9-13-24(14-10-21)34-27(33)22-5-3-2-4-6-22/h2-14,19H,15-18H2,1H3
InChIKeyLYDQJVSCOWFICV-UHFFFAOYSA-N
MW483.59 g/mol
LogP5.01
Rot. Bonds4

About [4-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] benzoate

[4-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] benzoate (PubChem CID 3819239) has the molecular formula C28H25N3O3S and a molecular weight of 483.59 g/mol. Its IUPAC name is [4-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] benzoate
PubChem CID3819239
Molecular FormulaC28H25N3O3S
Molecular Weight483.59 g/mol
Exact Mass483.16
IUPAC Name[4-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] benzoate
SMILESCc1ccc(N2CCN(C3=NC(=O)C(=Cc4ccc(OC(=O)c5ccccc5)cc4)S3)CC2)cc1
InChIInChI=1S/C28H25N3O3S/c1-20-7-11-23(12-8-20)30-15-17-31(18-16-30)28-29-26(32)25(35-28)19-21-9-13-24(14-10-21)34-27(33)22-5-3-2-4-6-22/h2-14,19H,15-18H2,1H3
InChIKeyLYDQJVSCOWFICV-UHFFFAOYSA-N
XLogP5.01
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] benzoate 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

(5E)-5-[(4-methylphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 11976631
[4-[(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate
CID 2904773
N-[4-[[4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenyl]acetamide
CID 71950890
[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] benzoate
CID 1232677
[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 1206337
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 18850674
(5Z)-5-[(4-methoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 2222668
(5Z)-2-(4-methylpiperazin-1-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2000831
5-[(4-methylphenyl)methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one
CID 69012133
(5Z)-5-[(4-methylphenyl)methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one
CID 69012130
(5E)-5-[(4-methoxyphenyl)methylidene]-2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 18590156
(5E)-2-(4-ethylpiperazin-1-yl)-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2185036

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] benzoate?
The IUPAC name of [4-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] benzoate (CID 3819239) is [4-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [4-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] benzoate?
The canonical SMILES for [4-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] benzoate is Cc1ccc(N2CCN(C3=NC(=O)C(=Cc4ccc(OC(=O)c5ccccc5)cc4)S3)CC2)cc1.
What is the InChIKey of [4-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] benzoate?
The InChIKey is LYDQJVSCOWFICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3S/c1-20-7-11-23(12-8-20)30-15-17-31(18-16-30)28-29-26(32)25(35-28)19-21-9-13-24(14-10-21)34-27(33)22-5-3-2-4-6-22/h2-14,19H,15-18H2,1H3.
What are the key properties of [4-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] benzoate?
[4-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] benzoate has a molecular weight of 483.59 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 3819239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).