(5E)-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one

C23H24Cl2N2O2S — CID 126217415

About (5E)-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one

(5E)-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one (PubChem CID 126217415) has the molecular formula C23H24Cl2N2O2S and a molecular weight of 463.43 g/mol. Its IUPAC name is (5E)-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
• PubChem CID: 126217415
• Molecular Formula: C23H24Cl2N2O2S
• Molecular Weight: 463.43 g/mol
• Exact Mass: 462.09
• IUPAC Name: (5E)-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one
• SMILES: CC(C)/N=C1\S/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C(=O)N1C(C)C
• InChI: InChI=1S/C23H24Cl2N2O2S/c1-14(2)26-23-27(15(3)4)22(28)20(30-23)12-17-10-18(24)21(19(25)11-17)29-13-16-8-6-5-7-9-16/h5-12,14-15H,13H2,1-4H3/b20-12+,26-23-
• InChIKey: NBUSIPAFSKBTNN-BYVRFLJOSA-N
• XLogP: 6.66
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.43
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one (CID 126217415) is (5E)-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one is CC(C)/N=C1\S/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C(=O)N1C(C)C.

What is the InChIKey of (5E)-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?

The InChIKey is NBUSIPAFSKBTNN-BYVRFLJOSA-N. The full InChI is InChI=1S/C23H24Cl2N2O2S/c1-14(2)26-23-27(15(3)4)22(28)20(30-23)12-17-10-18(24)21(19(25)11-17)29-13-16-8-6-5-7-9-16/h5-12,14-15H,13H2,1-4H3/b20-12+,26-23-.

What are the key properties of (5E)-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one?

(5E)-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one has a molecular weight of 463.43 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126217415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).