3-(3-chloro-4-isocyanophenyl)-1-[3-[4-(1-hydroxypyridin-1-ium-4-yl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one

C26H24ClN4O3S+ — CID 123971107

About 3-(3-chloro-4-isocyanophenyl)-1-[3-[4-(1-hydroxypyridin-1-ium-4-yl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one

3-(3-chloro-4-isocyanophenyl)-1-[3-[4-(1-hydroxypyridin-1-ium-4-yl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 123971107) has the molecular formula C26H24ClN4O3S+ and a molecular weight of 508.02 g/mol. Its IUPAC name is 3-(3-chloro-4-isocyanophenyl)-1-[3-[4-(1-hydroxypyridin-1-ium-4-yl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: 3-(3-chloro-4-isocyanophenyl)-1-[3-[4-(1-hydroxypyridin-1-ium-4-yl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 123971107
• Molecular Formula: C26H24ClN4O3S+
• Molecular Weight: 508.02 g/mol
• Exact Mass: 507.13
• IUPAC Name: 3-(3-chloro-4-isocyanophenyl)-1-[3-[4-(1-hydroxypyridin-1-ium-4-yl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
• SMILES: [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCOc3ccc(-c4cc[n+](O)cc4)cc3)C2=S)cc1Cl
• InChI: InChI=1S/C26H24ClN4O3S/c1-26(2)24(32)31(20-7-10-23(28-3)22(27)17-20)25(35)30(26)13-4-16-34-21-8-5-18(6-9-21)19-11-14-29(33)15-12-19/h5-12,14-15,17,33H,4,13,16H2,1-2H3/q+1
• InChIKey: WOCWNQUVSUUWHX-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 61.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.02
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-isocyanophenyl)-1-[3-[4-(1-hydroxypyridin-1-ium-4-yl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of 3-(3-chloro-4-isocyanophenyl)-1-[3-[4-(1-hydroxypyridin-1-ium-4-yl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (CID 123971107) is 3-(3-chloro-4-isocyanophenyl)-1-[3-[4-(1-hydroxypyridin-1-ium-4-yl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for 3-(3-chloro-4-isocyanophenyl)-1-[3-[4-(1-hydroxypyridin-1-ium-4-yl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for 3-(3-chloro-4-isocyanophenyl)-1-[3-[4-(1-hydroxypyridin-1-ium-4-yl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCOc3ccc(-c4cc[n+](O)cc4)cc3)C2=S)cc1Cl.

What is the InChIKey of 3-(3-chloro-4-isocyanophenyl)-1-[3-[4-(1-hydroxypyridin-1-ium-4-yl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?

The InChIKey is WOCWNQUVSUUWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN4O3S/c1-26(2)24(32)31(20-7-10-23(28-3)22(27)17-20)25(35)30(26)13-4-16-34-21-8-5-18(6-9-21)19-11-14-29(33)15-12-19/h5-12,14-15,17,33H,4,13,16H2,1-2H3/q+1.

What are the key properties of 3-(3-chloro-4-isocyanophenyl)-1-[3-[4-(1-hydroxypyridin-1-ium-4-yl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?

3-(3-chloro-4-isocyanophenyl)-1-[3-[4-(1-hydroxypyridin-1-ium-4-yl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 508.02 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-isocyanophenyl)-1-[3-[4-(1-hydroxypyridin-1-ium-4-yl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 123971107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).