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

C17H21N3O2S — CID 936974

IUPAC(5Z)-5-[(2-ethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCCOc1ccccc1/C=C1\SC(N2CCN(C)CC2)=NC1=O
InChIInChI=1S/C17H21N3O2S/c1-3-22-14-7-5-4-6-13(14)12-15-16(21)18-17(23-15)20-10-8-19(2)9-11-20/h4-7,12H,3,8-11H2,1-2H3/b15-12-
InChIKeyAJNVFFKLBBCHQA-QINSGFPZSA-N
MW331.44 g/mol
LogP2.30
Rot. Bonds3

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

(5Z)-5-[(2-ethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 936974) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is (5Z)-5-[(2-ethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2-ethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
PubChem CID936974
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name(5Z)-5-[(2-ethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCCOc1ccccc1/C=C1\SC(N2CCN(C)CC2)=NC1=O
InChIInChI=1S/C17H21N3O2S/c1-3-22-14-7-5-4-6-13(14)12-15-16(21)18-17(23-15)20-10-8-19(2)9-11-20/h4-7,12H,3,8-11H2,1-2H3/b15-12-
InChIKeyAJNVFFKLBBCHQA-QINSGFPZSA-N
XLogP2.30
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.30
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)-5-[(2-ethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 706516
2-(azepan-1-yl)-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 3126404
(5E)-5-[(2-ethoxyphenyl)methylidene]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-thiazol-4-one
CID 2007029
(5Z)-5-[(4-ethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 707896
2-(4-methylpiperazin-1-yl)-5-(pyridin-2-ylmethylidene)-1,3-thiazol-4-one
CID 1498183
(5Z)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 21369751
5-[(2-butoxyphenyl)methylidene]-2-[4-(3-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 2904836
2-(azepan-1-yl)-5-[(2-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2878171
(5E)-2-[4-(4-nitrophenyl)piperazin-1-yl]-5-[(2-propoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 34880029
(5E)-2-(4-benzylpiperazin-1-yl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 5293900
5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 4753498
5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 4753497

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-ethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(2-ethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (CID 936974) is (5Z)-5-[(2-ethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(2-ethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(2-ethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is CCOc1ccccc1/C=C1\SC(N2CCN(C)CC2)=NC1=O.
What is the InChIKey of (5Z)-5-[(2-ethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is AJNVFFKLBBCHQA-QINSGFPZSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-3-22-14-7-5-4-6-13(14)12-15-16(21)18-17(23-15)20-10-8-19(2)9-11-20/h4-7,12H,3,8-11H2,1-2H3/b15-12-.
What are the key properties of (5Z)-5-[(2-ethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
(5Z)-5-[(2-ethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 331.44 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-ethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 936974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).