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

C20H21N3OS2 — CID 17045364

IUPAC(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one
SMILESCc1ccsc1/C=C1\SC(N2CCN(Cc3ccccc3)CC2)=NC1=O
InChIInChI=1S/C20H21N3OS2/c1-15-7-12-25-17(15)13-18-19(24)21-20(26-18)23-10-8-22(9-11-23)14-16-5-3-2-4-6-16/h2-7,12-13H,8-11,14H2,1H3/b18-13-
InChIKeyOPLXTGJHBPVMKV-AQTBWJFISA-N
MW383.54 g/mol
LogP3.84
Rot. Bonds3

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

(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one (PubChem CID 17045364) has the molecular formula C20H21N3OS2 and a molecular weight of 383.54 g/mol. Its IUPAC name is (5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one
PubChem CID17045364
Molecular FormulaC20H21N3OS2
Molecular Weight383.54 g/mol
Exact Mass383.11
IUPAC Name(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one
SMILESCc1ccsc1/C=C1\SC(N2CCN(Cc3ccccc3)CC2)=NC1=O
InChIInChI=1S/C20H21N3OS2/c1-15-7-12-25-17(15)13-18-19(24)21-20(26-18)23-10-8-22(9-11-23)14-16-5-3-2-4-6-16/h2-7,12-13H,8-11,14H2,1H3/b18-13-
InChIKeyOPLXTGJHBPVMKV-AQTBWJFISA-N
XLogP3.84
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.84
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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Related Compounds

(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(4-ethylphenyl)methylidene]-1,3-thiazol-4-one
CID 6036841
2-(4-benzylpiperazin-1-yl)-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one
CID 71965517
2-(4-benzylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-4-one
CID 69017461
(5E)-2-(4-benzylpiperazin-1-yl)-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one
CID 11976865
2-(4-benzylpiperazin-1-yl)-5-[(4-butylphenyl)methylidene]-1,3-thiazol-4-one
CID 69015563
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
(5E)-2-(4-benzylpiperazin-1-yl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 5293900
1-[5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 91945310
(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazol-4-one
CID 19131402
(5E)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 17129561
2-(4-benzylpiperazin-1-yl)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 1115810

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one (CID 17045364) is (5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one is Cc1ccsc1/C=C1\SC(N2CCN(Cc3ccccc3)CC2)=NC1=O.
What is the InChIKey of (5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one?
The InChIKey is OPLXTGJHBPVMKV-AQTBWJFISA-N. The full InChI is InChI=1S/C20H21N3OS2/c1-15-7-12-25-17(15)13-18-19(24)21-20(26-18)23-10-8-22(9-11-23)14-16-5-3-2-4-6-16/h2-7,12-13H,8-11,14H2,1H3/b18-13-.
What are the key properties of (5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one?
(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one has a molecular weight of 383.54 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 17045364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).