3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(3-chloro-4-pyridinyl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one

C27H24Cl2N4O2S — CID 123972321

IUPAC3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(3-chloro-4-pyridinyl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCOc3ccc(-c4ccncc4Cl)cc3)C2=S)c(C)c1Cl
InChIInChI=1S/C27H24Cl2N4O2S/c1-17-23(11-10-22(30-4)24(17)29)33-25(34)27(2,3)32(26(33)36)14-5-15-35-19-8-6-18(7-9-19)20-12-13-31-16-21(20)28/h6-13,16H,5,14-15H2,1-3H3
InChIKeyPGJZIFZRZAKEOW-UHFFFAOYSA-N
MW539.49 g/mol
LogP7.10
Rot. Bonds7

About 3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(3-chloro-4-pyridinyl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one

3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(3-chloro-4-pyridinyl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 123972321) has the molecular formula C27H24Cl2N4O2S and a molecular weight of 539.49 g/mol. Its IUPAC name is 3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(3-chloro-4-pyridinyl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(3-chloro-4-pyridinyl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
PubChem CID123972321
Molecular FormulaC27H24Cl2N4O2S
Molecular Weight539.49 g/mol
Exact Mass538.10
IUPAC Name3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(3-chloro-4-pyridinyl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
SMILES[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCOc3ccc(-c4ccncc4Cl)cc3)C2=S)c(C)c1Cl
InChIInChI=1S/C27H24Cl2N4O2S/c1-17-23(11-10-22(30-4)24(17)29)33-25(34)27(2,3)32(26(33)36)14-5-15-35-19-8-6-18(7-9-19)20-12-13-31-16-21(20)28/h6-13,16H,5,14-15H2,1-3H3
InChIKeyPGJZIFZRZAKEOW-UHFFFAOYSA-N
XLogP7.10
TPSA50.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.49
LogP ≤ 57.10
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'}

Analyze 3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(3-chloro-4-pyridinyl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(3-chloro-4-pyridinyl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 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) is 3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(3-chloro-4-pyridinyl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(3-chloro-4-pyridinyl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(3-chloro-4-pyridinyl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCOc3ccc(-c4ccncc4Cl)cc3)C2=S)c(C)c1Cl.
What is the InChIKey of 3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(3-chloro-4-pyridinyl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is PGJZIFZRZAKEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O2S/c1-17-23(11-10-22(30-4)24(17)29)33-25(34)27(2,3)32(26(33)36)14-5-15-35-19-8-6-18(7-9-19)20-12-13-31-16-21(20)28/h6-13,16H,5,14-15H2,1-3H3.
What are the key properties of 3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(3-chloro-4-pyridinyl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?
3-(3-chloro-4-isocyano-2-methylphenyl)-1-[3-[4-(3-chloro-4-pyridinyl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 539.49 g/mol, XLogP of 7.10, 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-isocyano-2-methylphenyl)-1-[3-[4-(3-chloro-4-pyridinyl)phenoxy]propyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 123972321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).