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

C20H16Cl2FN3OS — CID 21369725

IUPAC(5Z)-5-[(3,4-dichlorophenyl)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(Cl)c(Cl)c1
InChIInChI=1S/C20H16Cl2FN3OS/c21-16-6-1-13(11-17(16)22)12-18-19(27)24-20(28-18)26-9-7-25(8-10-26)15-4-2-14(23)3-5-15/h1-6,11-12H,7-10H2/b18-12-
InChIKeyUPUWEJZAICDGIK-PDGQHHTCSA-N
MW436.34 g/mol
LogP4.93
Rot. Bonds2

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

(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 21369725) has the molecular formula C20H16Cl2FN3OS and a molecular weight of 436.34 g/mol. Its IUPAC name is (5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
PubChem CID21369725
Molecular FormulaC20H16Cl2FN3OS
Molecular Weight436.34 g/mol
Exact Mass435.04
IUPAC Name(5Z)-5-[(3,4-dichlorophenyl)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(Cl)c(Cl)c1
InChIInChI=1S/C20H16Cl2FN3OS/c21-16-6-1-13(11-17(16)22)12-18-19(27)24-20(28-18)26-9-7-25(8-10-26)15-4-2-14(23)3-5-15/h1-6,11-12H,7-10H2/b18-12-
InChIKeyUPUWEJZAICDGIK-PDGQHHTCSA-N
XLogP4.93
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 54.93
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-[(5z)-5-(3,4-Dichlorobenzylidene)-4-Oxo-4,5-Dihydro-1,3-Thiazol-2-Yl]piperazin-1-Yl}methyl)phenyl]boronic Acid
CID 72699321
[3-({4-[(5z)-5-(3,4-Dichlorobenzylidene)-4-Oxo-4,5-Dihydro-1,3-Thiazol-2-Yl]piperazin-1-Yl}methyl)phenyl]boronic Acid
CID 72699322
2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 2411944
N-cyclopropyl-2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylacetamide
CID 2570175
2-[(4E)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2609472
[4-[[4-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 177372206
(5Z)-2-[4-(2-fluorophenyl)piperazin-1-yl]-5-(4-methylbenzylidene)-1,3-thiazol-4(5H)-one
CID 1987495
[4-({4-[(5z)-5-(3,4-Dichlorobenzylidene)-4-Oxo-4,5-Dihydro-1,3-Thiazol-2-Yl]piperazin-1-Yl}methyl)phenyl]boronic Acid
CID 72699323
(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3,4-dichlorophenyl)methylidene]-1,3-thiazol-4-one
CID 72699329
5-[(6-Chloro-2-fluorophenyl)methylene]-2-(4-phenylpiperazinyl)-1,3-thiazolin-4-one
CID 6200826
(7Z)-7-[(4-chlorophenyl)methylidene]-3-(4-fluorophenyl)-2,4-dihydroimidazo[2,1-b][1,3,5]thiadiazin-6-one
CID 51700449
5-[(3,4-Dichlorophenyl)methylidene]-3-(2-fluorophenyl)-2-(2-morpholin-4-ylethylsulfanyl)imidazol-4-one
CID 72100291

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one (CID 21369725) is (5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(3,4-dichlorophenyl)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(Cl)c(Cl)c1.
What is the InChIKey of (5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one?
The InChIKey is UPUWEJZAICDGIK-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H16Cl2FN3OS/c21-16-6-1-13(11-17(16)22)12-18-19(27)24-20(28-18)26-9-7-25(8-10-26)15-4-2-14(23)3-5-15/h1-6,11-12H,7-10H2/b18-12-.
What are the key properties of (5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one?
(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 436.34 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 21369725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).