(5Z)-3-cyclohexyl-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one

C24H23Cl3N2O2S — CID 126091346

About (5Z)-3-cyclohexyl-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one

(5Z)-3-cyclohexyl-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126091346) has the molecular formula C24H23Cl3N2O2S and a molecular weight of 509.89 g/mol. Its IUPAC name is (5Z)-3-cyclohexyl-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-cyclohexyl-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 126091346
• Molecular Formula: C24H23Cl3N2O2S
• Molecular Weight: 509.89 g/mol
• Exact Mass: 508.05
• IUPAC Name: (5Z)-3-cyclohexyl-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
• SMILES: CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1cc(Cl)c(OCc2ccccc2Cl)c(Cl)c1
• InChI: InChI=1S/C24H23Cl3N2O2S/c1-28-21(23(30)29(24(28)32)17-8-3-2-4-9-17)13-15-11-19(26)22(20(27)12-15)31-14-16-7-5-6-10-18(16)25/h5-7,10-13,17H,2-4,8-9,14H2,1H3/b21-13-
• InChIKey: WFQDFODHADKORR-BKUYFWCQSA-N
• XLogP: 6.96
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.89
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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)-3-cyclohexyl-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-3-cyclohexyl-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 126091346) is (5Z)-3-cyclohexyl-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5Z)-3-cyclohexyl-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5Z)-3-cyclohexyl-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one is CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1cc(Cl)c(OCc2ccccc2Cl)c(Cl)c1.

What is the InChIKey of (5Z)-3-cyclohexyl-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?

The InChIKey is WFQDFODHADKORR-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H23Cl3N2O2S/c1-28-21(23(30)29(24(28)32)17-8-3-2-4-9-17)13-15-11-19(26)22(20(27)12-15)31-14-16-7-5-6-10-18(16)25/h5-7,10-13,17H,2-4,8-9,14H2,1H3/b21-13-.

What are the key properties of (5Z)-3-cyclohexyl-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?

(5Z)-3-cyclohexyl-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 509.89 g/mol, XLogP of 6.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-cyclohexyl-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126091346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).