(5Z)-5-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one

C25H25BrN4O2S — CID 19548396

About (5Z)-5-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19548396) has the molecular formula C25H25BrN4O2S and a molecular weight of 525.47 g/mol. Its IUPAC name is (5Z)-5-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19548396
• Molecular Formula: C25H25BrN4O2S
• Molecular Weight: 525.47 g/mol
• Exact Mass: 524.09
• IUPAC Name: (5Z)-5-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
• SMILES: COc1ccc(/C=C2\NC(=S)N(C(C)c3ccccc3)C2=O)cc1Cn1nc(C)c(Br)c1C
• InChI: InChI=1S/C25H25BrN4O2S/c1-15-23(26)17(3)29(28-15)14-20-12-18(10-11-22(20)32-4)13-21-24(31)30(25(33)27-21)16(2)19-8-6-5-7-9-19/h5-13,16H,14H2,1-4H3,(H,27,33)/b21-13-
• InChIKey: MORGPHVFTVYTLF-BKUYFWCQSA-N
• XLogP: 5.14
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.47
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one (CID 19548396) is (5Z)-5-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one is COc1ccc(/C=C2\NC(=S)N(C(C)c3ccccc3)C2=O)cc1Cn1nc(C)c(Br)c1C.

What is the InChIKey of (5Z)-5-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one?

The InChIKey is MORGPHVFTVYTLF-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H25BrN4O2S/c1-15-23(26)17(3)29(28-15)14-20-12-18(10-11-22(20)32-4)13-21-24(31)30(25(33)27-21)16(2)19-8-6-5-7-9-19/h5-13,16H,14H2,1-4H3,(H,27,33)/b21-13-.

What are the key properties of (5Z)-5-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one?

(5Z)-5-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 525.47 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19548396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).