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

C17H21N3OS — CID 2185036

IUPAC(5E)-2-(4-ethylpiperazin-1-yl)-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
SMILESCCN1CCN(C2=NC(=O)/C(=C\c3ccc(C)cc3)S2)CC1
InChIInChI=1S/C17H21N3OS/c1-3-19-8-10-20(11-9-19)17-18-16(21)15(22-17)12-14-6-4-13(2)5-7-14/h4-7,12H,3,8-11H2,1-2H3/b15-12+
InChIKeyYFRTUEOFVNEUII-NTCAYCPXSA-N
MW315.44 g/mol
LogP2.60
Rot. Bonds2

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

(5E)-2-(4-ethylpiperazin-1-yl)-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 2185036) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is (5E)-2-(4-ethylpiperazin-1-yl)-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-(4-ethylpiperazin-1-yl)-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID2185036
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name(5E)-2-(4-ethylpiperazin-1-yl)-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
SMILESCCN1CCN(C2=NC(=O)/C(=C\c3ccc(C)cc3)S2)CC1
InChIInChI=1S/C17H21N3OS/c1-3-19-8-10-20(11-9-19)17-18-16(21)15(22-17)12-14-6-4-13(2)5-7-14/h4-7,12H,3,8-11H2,1-2H3/b15-12+
InChIKeyYFRTUEOFVNEUII-NTCAYCPXSA-N
XLogP2.60
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(4-ethylpiperazin-1-yl)-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-4-one
CID 3900496
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4-one
CID 2185489
(5E)-5-[(4-methylphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 11976631
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
5-[(3,4-dimethoxyphenyl)methylidene]-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4-one
CID 1300226
5-[(4-methylphenyl)methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one
CID 4126226
5-[(4-methylphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 2878422
(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(4-ethylphenyl)methylidene]-1,3-thiazol-4-one
CID 6036841
(5Z)-5-[(4-ethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 707896
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

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(4-ethylpiperazin-1-yl)-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-(4-ethylpiperazin-1-yl)-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one (CID 2185036) is (5E)-2-(4-ethylpiperazin-1-yl)-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-(4-ethylpiperazin-1-yl)-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-(4-ethylpiperazin-1-yl)-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one is CCN1CCN(C2=NC(=O)/C(=C\c3ccc(C)cc3)S2)CC1.
What is the InChIKey of (5E)-2-(4-ethylpiperazin-1-yl)-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is YFRTUEOFVNEUII-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-3-19-8-10-20(11-9-19)17-18-16(21)15(22-17)12-14-6-4-13(2)5-7-14/h4-7,12H,3,8-11H2,1-2H3/b15-12+.
What are the key properties of (5E)-2-(4-ethylpiperazin-1-yl)-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one?
(5E)-2-(4-ethylpiperazin-1-yl)-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 315.44 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(4-ethylpiperazin-1-yl)-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2185036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).