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

C22H23N3O3S — CID 3678894

IUPAC2-(4-benzylpiperazin-1-yl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1cc(C=C2SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)ccc1O
InChIInChI=1S/C22H23N3O3S/c1-28-19-13-17(7-8-18(19)26)14-20-21(27)23-22(29-20)25-11-9-24(10-12-25)15-16-5-3-2-4-6-16/h2-8,13-14,26H,9-12,15H2,1H3
InChIKeyWBVHJWKACMUXRO-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.19
Rot. Bonds4

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

2-(4-benzylpiperazin-1-yl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 3678894) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID3678894
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name2-(4-benzylpiperazin-1-yl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1cc(C=C2SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)ccc1O
InChIInChI=1S/C22H23N3O3S/c1-28-19-13-17(7-8-18(19)26)14-20-21(27)23-22(29-20)25-11-9-24(10-12-25)15-16-5-3-2-4-6-16/h2-8,13-14,26H,9-12,15H2,1H3
InChIKeyWBVHJWKACMUXRO-UHFFFAOYSA-N
XLogP3.19
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one
CID 69011437
2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 87654957
(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(4-ethylphenyl)methylidene]-1,3-thiazol-4-one
CID 6036841
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 18850674
2-(4-benzylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-4-one
CID 69017461
5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4-one
CID 1300226
2-(4-benzylpiperazin-1-yl)-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one
CID 71965517
2-(4-benzylpiperazin-1-yl)-5-[(4-butylphenyl)methylidene]-1,3-thiazol-4-one
CID 69015563
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 1259702
(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 11582614
2-(4-benzylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one
CID 4526288
2-(4-benzylpiperazin-1-yl)-5-[(4-octylphenyl)methylidene]-1,3-thiazol-4-one
CID 69013973

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one (CID 3678894) is 2-(4-benzylpiperazin-1-yl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one is COc1cc(C=C2SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)ccc1O.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is WBVHJWKACMUXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-28-19-13-17(7-8-18(19)26)14-20-21(27)23-22(29-20)25-11-9-24(10-12-25)15-16-5-3-2-4-6-16/h2-8,13-14,26H,9-12,15H2,1H3.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
2-(4-benzylpiperazin-1-yl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 409.51 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 3678894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).