(5Z)-5-[1-(4-bromophenyl)ethylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one

C21H20BrN3OS — CID 18850685

IUPAC(5Z)-5-[1-(4-bromophenyl)ethylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESC/C(=C1/SC(N2CCN(c3ccccc3)CC2)=NC1=O)c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3OS/c1-15(16-7-9-17(22)10-8-16)19-20(26)23-21(27-19)25-13-11-24(12-14-25)18-5-3-2-4-6-18/h2-10H,11-14H2,1H3/b19-15-
InChIKeyKENIESPASVVNRY-CYVLTUHYSA-N
MW442.38 g/mol
LogP4.63
Rot. Bonds2

About (5Z)-5-[1-(4-bromophenyl)ethylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one

(5Z)-5-[1-(4-bromophenyl)ethylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 18850685) has the molecular formula C21H20BrN3OS and a molecular weight of 442.38 g/mol. Its IUPAC name is (5Z)-5-[1-(4-bromophenyl)ethylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[1-(4-bromophenyl)ethylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
PubChem CID18850685
Molecular FormulaC21H20BrN3OS
Molecular Weight442.38 g/mol
Exact Mass441.05
IUPAC Name(5Z)-5-[1-(4-bromophenyl)ethylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESC/C(=C1/SC(N2CCN(c3ccccc3)CC2)=NC1=O)c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3OS/c1-15(16-7-9-17(22)10-8-16)19-20(26)23-21(27-19)25-13-11-24(12-14-25)18-5-3-2-4-6-18/h2-10H,11-14H2,1H3/b19-15-
InChIKeyKENIESPASVVNRY-CYVLTUHYSA-N
XLogP4.63
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 54.63
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[1-(4-bromophenyl)ethylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[1-(4-bromophenyl)ethylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one (CID 18850685) is (5Z)-5-[1-(4-bromophenyl)ethylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[1-(4-bromophenyl)ethylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[1-(4-bromophenyl)ethylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one is C/C(=C1/SC(N2CCN(c3ccccc3)CC2)=NC1=O)c1ccc(Br)cc1.
What is the InChIKey of (5Z)-5-[1-(4-bromophenyl)ethylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is KENIESPASVVNRY-CYVLTUHYSA-N. The full InChI is InChI=1S/C21H20BrN3OS/c1-15(16-7-9-17(22)10-8-16)19-20(26)23-21(27-19)25-13-11-24(12-14-25)18-5-3-2-4-6-18/h2-10H,11-14H2,1H3/b19-15-.
What are the key properties of (5Z)-5-[1-(4-bromophenyl)ethylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one?
(5Z)-5-[1-(4-bromophenyl)ethylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 442.38 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[1-(4-bromophenyl)ethylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 18850685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).