(5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-5-[(4-chlorophenyl)methylidene]-3-(2,3-dichlorophenyl)imidazol-4-one

C21H16Cl3N3O2S — CID 39522532

About (5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-5-[(4-chlorophenyl)methylidene]-3-(2,3-dichlorophenyl)imidazol-4-one

(5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-5-[(4-chlorophenyl)methylidene]-3-(2,3-dichlorophenyl)imidazol-4-one (PubChem CID 39522532) has the molecular formula C21H16Cl3N3O2S and a molecular weight of 480.80 g/mol. Its IUPAC name is (5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-5-[(4-chlorophenyl)methylidene]-3-(2,3-dichlorophenyl)imidazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-5-[(4-chlorophenyl)methylidene]-3-(2,3-dichlorophenyl)imidazol-4-one
• PubChem CID: 39522532
• Molecular Formula: C21H16Cl3N3O2S
• Molecular Weight: 480.80 g/mol
• Exact Mass: 479.00
• IUPAC Name: (5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-5-[(4-chlorophenyl)methylidene]-3-(2,3-dichlorophenyl)imidazol-4-one
• SMILES: O=C(CSC1=N/C(=C\c2ccc(Cl)cc2)C(=O)N1c1cccc(Cl)c1Cl)N1CCC1
• InChI: InChI=1S/C21H16Cl3N3O2S/c22-14-7-5-13(6-8-14)11-16-20(29)27(17-4-1-3-15(23)19(17)24)21(25-16)30-12-18(28)26-9-2-10-26/h1,3-8,11H,2,9-10,12H2/b16-11-
• InChIKey: AEALSAAWBRVCQE-WJDWOHSUSA-N
• XLogP: 5.36
• TPSA: 52.98 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.80
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-5-[(4-chlorophenyl)methylidene]-3-(2,3-dichlorophenyl)imidazol-4-one?

The IUPAC name of (5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-5-[(4-chlorophenyl)methylidene]-3-(2,3-dichlorophenyl)imidazol-4-one (CID 39522532) is (5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-5-[(4-chlorophenyl)methylidene]-3-(2,3-dichlorophenyl)imidazol-4-one.

What is the SMILES notation for (5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-5-[(4-chlorophenyl)methylidene]-3-(2,3-dichlorophenyl)imidazol-4-one?

The canonical SMILES for (5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-5-[(4-chlorophenyl)methylidene]-3-(2,3-dichlorophenyl)imidazol-4-one is O=C(CSC1=N/C(=C\c2ccc(Cl)cc2)C(=O)N1c1cccc(Cl)c1Cl)N1CCC1.

What is the InChIKey of (5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-5-[(4-chlorophenyl)methylidene]-3-(2,3-dichlorophenyl)imidazol-4-one?

The InChIKey is AEALSAAWBRVCQE-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H16Cl3N3O2S/c22-14-7-5-13(6-8-14)11-16-20(29)27(17-4-1-3-15(23)19(17)24)21(25-16)30-12-18(28)26-9-2-10-26/h1,3-8,11H,2,9-10,12H2/b16-11-.

What are the key properties of (5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-5-[(4-chlorophenyl)methylidene]-3-(2,3-dichlorophenyl)imidazol-4-one?

(5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-5-[(4-chlorophenyl)methylidene]-3-(2,3-dichlorophenyl)imidazol-4-one has a molecular weight of 480.80 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanyl-5-[(4-chlorophenyl)methylidene]-3-(2,3-dichlorophenyl)imidazol-4-one is sourced from PubChem (CID 39522532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).