3-(3-chloro-4-isocyanophenyl)-1-[3-(2-chloro-4-pyridin-4-ylphenoxy)propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one

C26H22Cl2N4O2S — CID 123625652

IUPAC3-(3-chloro-4-isocyanophenyl)-1-[3-(2-chloro-4-pyridin-4-ylphenoxy)propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCOc3ccc(-c4ccncc4)cc3Cl)C2=S)cc1Cl
InChIInChI=1S/C26H22Cl2N4O2S/c1-26(2)24(33)32(19-6-7-22(29-3)20(27)16-19)25(35)31(26)13-4-14-34-23-8-5-18(15-21(23)28)17-9-11-30-12-10-17/h5-12,15-16H,4,13-14H2,1-2H3
InChIKeyBCJISLFCLAGYOL-UHFFFAOYSA-N
MW525.46 g/mol
LogP6.79
Rot. Bonds7

About 3-(3-chloro-4-isocyanophenyl)-1-[3-(2-chloro-4-pyridin-4-ylphenoxy)propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one

3-(3-chloro-4-isocyanophenyl)-1-[3-(2-chloro-4-pyridin-4-ylphenoxy)propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 123625652) has the molecular formula C26H22Cl2N4O2S and a molecular weight of 525.46 g/mol. Its IUPAC name is 3-(3-chloro-4-isocyanophenyl)-1-[3-(2-chloro-4-pyridin-4-ylphenoxy)propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-isocyanophenyl)-1-[3-(2-chloro-4-pyridin-4-ylphenoxy)propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID123625652
Molecular FormulaC26H22Cl2N4O2S
Molecular Weight525.46 g/mol
Exact Mass524.08
IUPAC Name3-(3-chloro-4-isocyanophenyl)-1-[3-(2-chloro-4-pyridin-4-ylphenoxy)propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCOc3ccc(-c4ccncc4)cc3Cl)C2=S)cc1Cl
InChIInChI=1S/C26H22Cl2N4O2S/c1-26(2)24(33)32(19-6-7-22(29-3)20(27)16-19)25(35)31(26)13-4-14-34-23-8-5-18(15-21(23)28)17-9-11-30-12-10-17/h5-12,15-16H,4,13-14H2,1-2H3
InChIKeyBCJISLFCLAGYOL-UHFFFAOYSA-N
XLogP6.79
TPSA50.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.46
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
2-chloro-4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]benzonitrile
CID 118182410
3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-1-[3-[4-[(propan-2-ylamino)methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one
CID 59296412
3-(3-chloro-4-isocyanophenyl)-1-[3-[[5-(1-hydroxypyridin-1-ium-4-yl)-2-pyridinyl]oxy]propyl]-5,5-dimethylimidazolidine-2,4-dione
CID 123305401
3-(4-isocyano-3-methylphenyl)-1-(3-isoquinolin-7-yloxypropyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 153212619
3-(3-fluoro-4-isocyanophenyl)-5,5-dimethyl-1-[3-(4-phenylphenoxy)propyl]-2-sulfanylideneimidazolidin-4-one
CID 159816092
3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(3-chloro-4-pyridinyl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 123972321
3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[2-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one
CID 59296414
N-[4-[3-[3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propoxy]phenyl]acetamide
CID 59296422
3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-1-[3-[4-[[methyl(propan-2-yl)amino]methyl]phenoxy]propyl]-2-sulfanylideneimidazolidin-4-one
CID 59296370
1-(4-azidobutyl)-3-[4-isocyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 59296612
2-chloro-4-[3-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
CID 88561231

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-isocyanophenyl)-1-[3-(2-chloro-4-pyridin-4-ylphenoxy)propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 3-(3-chloro-4-isocyanophenyl)-1-[3-(2-chloro-4-pyridin-4-ylphenoxy)propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (CID 123625652) is 3-(3-chloro-4-isocyanophenyl)-1-[3-(2-chloro-4-pyridin-4-ylphenoxy)propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-(3-chloro-4-isocyanophenyl)-1-[3-(2-chloro-4-pyridin-4-ylphenoxy)propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-(3-chloro-4-isocyanophenyl)-1-[3-(2-chloro-4-pyridin-4-ylphenoxy)propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCOc3ccc(-c4ccncc4)cc3Cl)C2=S)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-isocyanophenyl)-1-[3-(2-chloro-4-pyridin-4-ylphenoxy)propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is BCJISLFCLAGYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N4O2S/c1-26(2)24(33)32(19-6-7-22(29-3)20(27)16-19)25(35)31(26)13-4-14-34-23-8-5-18(15-21(23)28)17-9-11-30-12-10-17/h5-12,15-16H,4,13-14H2,1-2H3.
What are the key properties of 3-(3-chloro-4-isocyanophenyl)-1-[3-(2-chloro-4-pyridin-4-ylphenoxy)propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
3-(3-chloro-4-isocyanophenyl)-1-[3-(2-chloro-4-pyridin-4-ylphenoxy)propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 525.46 g/mol, XLogP of 6.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-isocyanophenyl)-1-[3-(2-chloro-4-pyridin-4-ylphenoxy)propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 123625652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).