(5E)-5-[(4-bromophenyl)methylidene]-2-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one

C23H15BrClN3OS2 — CID 11283946

About (5E)-5-[(4-bromophenyl)methylidene]-2-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one

(5E)-5-[(4-bromophenyl)methylidene]-2-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (PubChem CID 11283946) has the molecular formula C23H15BrClN3OS2 and a molecular weight of 528.88 g/mol. Its IUPAC name is (5E)-5-[(4-bromophenyl)methylidene]-2-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(4-bromophenyl)methylidene]-2-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
• PubChem CID: 11283946
• Molecular Formula: C23H15BrClN3OS2
• Molecular Weight: 528.88 g/mol
• Exact Mass: 526.95
• IUPAC Name: (5E)-5-[(4-bromophenyl)methylidene]-2-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2N=C(c3ccc(Cl)cc3)CC2c2cccs2)S/C1=C/c1ccc(Br)cc1
• InChI: InChI=1S/C23H15BrClN3OS2/c24-16-7-3-14(4-8-16)12-21-22(29)26-23(31-21)28-19(20-2-1-11-30-20)13-18(27-28)15-5-9-17(25)10-6-15/h1-12,19H,13H2/b21-12+
• InChIKey: TWNNKEZXOPTUKV-CIAFOILYSA-N
• XLogP: 6.99
• TPSA: 45.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.88
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-bromophenyl)methylidene]-2-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?

The IUPAC name of (5E)-5-[(4-bromophenyl)methylidene]-2-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (CID 11283946) is (5E)-5-[(4-bromophenyl)methylidene]-2-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.

What is the SMILES notation for (5E)-5-[(4-bromophenyl)methylidene]-2-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?

The canonical SMILES for (5E)-5-[(4-bromophenyl)methylidene]-2-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is O=C1N=C(N2N=C(c3ccc(Cl)cc3)CC2c2cccs2)S/C1=C/c1ccc(Br)cc1.

What is the InChIKey of (5E)-5-[(4-bromophenyl)methylidene]-2-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?

The InChIKey is TWNNKEZXOPTUKV-CIAFOILYSA-N. The full InChI is InChI=1S/C23H15BrClN3OS2/c24-16-7-3-14(4-8-16)12-21-22(29)26-23(31-21)28-19(20-2-1-11-30-20)13-18(27-28)15-5-9-17(25)10-6-15/h1-12,19H,13H2/b21-12+.

What are the key properties of (5E)-5-[(4-bromophenyl)methylidene]-2-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?

(5E)-5-[(4-bromophenyl)methylidene]-2-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one has a molecular weight of 528.88 g/mol, XLogP of 6.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(4-bromophenyl)methylidene]-2-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 11283946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).