(5Z)-5-[(4-bromophenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one

C20H17BrFN3OS — CID 21369718

IUPAC(5Z)-5-[(4-bromophenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCN(c3ccc(F)cc3)CC2)S/C1=C\c1ccc(Br)cc1
InChIInChI=1S/C20H17BrFN3OS/c21-15-3-1-14(2-4-15)13-18-19(26)23-20(27-18)25-11-9-24(10-12-25)17-7-5-16(22)6-8-17/h1-8,13H,9-12H2/b18-13-
InChIKeyGYUGEFHTFWMLMA-AQTBWJFISA-N
MW446.35 g/mol
LogP4.38
Rot. Bonds2

About (5Z)-5-[(4-bromophenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one

(5Z)-5-[(4-bromophenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 21369718) has the molecular formula C20H17BrFN3OS and a molecular weight of 446.35 g/mol. Its IUPAC name is (5Z)-5-[(4-bromophenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-bromophenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
PubChem CID21369718
Molecular FormulaC20H17BrFN3OS
Molecular Weight446.35 g/mol
Exact Mass445.03
IUPAC Name(5Z)-5-[(4-bromophenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCN(c3ccc(F)cc3)CC2)S/C1=C\c1ccc(Br)cc1
InChIInChI=1S/C20H17BrFN3OS/c21-15-3-1-14(2-4-15)13-18-19(26)23-20(27-18)25-11-9-24(10-12-25)17-7-5-16(22)6-8-17/h1-8,13H,9-12H2/b18-13-
InChIKeyGYUGEFHTFWMLMA-AQTBWJFISA-N
XLogP4.38
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 54.38
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-[(4-bromophenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(4-bromophenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one (CID 21369718) is (5Z)-5-[(4-bromophenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(4-bromophenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(4-bromophenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one is O=C1N=C(N2CCN(c3ccc(F)cc3)CC2)S/C1=C\c1ccc(Br)cc1.
What is the InChIKey of (5Z)-5-[(4-bromophenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one?
The InChIKey is GYUGEFHTFWMLMA-AQTBWJFISA-N. The full InChI is InChI=1S/C20H17BrFN3OS/c21-15-3-1-14(2-4-15)13-18-19(26)23-20(27-18)25-11-9-24(10-12-25)17-7-5-16(22)6-8-17/h1-8,13H,9-12H2/b18-13-.
What are the key properties of (5Z)-5-[(4-bromophenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one?
(5Z)-5-[(4-bromophenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 446.35 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-bromophenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 21369718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).