(5Z)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C22H21Cl2NO2S2 — CID 126054158

About (5Z)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126054158) has the molecular formula C22H21Cl2NO2S2 and a molecular weight of 466.46 g/mol. Its IUPAC name is (5Z)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126054158
• Molecular Formula: C22H21Cl2NO2S2
• Molecular Weight: 466.46 g/mol
• Exact Mass: 465.04
• IUPAC Name: (5Z)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(COc2c(Cl)cc(/C=C3\SC(=S)N(CC(C)C)C3=O)cc2Cl)cc1
• InChI: InChI=1S/C22H21Cl2NO2S2/c1-13(2)11-25-21(26)19(29-22(25)28)10-16-8-17(23)20(18(24)9-16)27-12-15-6-4-14(3)5-7-15/h4-10,13H,11-12H2,1-3H3/b19-10-
• InChIKey: MXSITDNAYHDQFH-GRSHGNNSSA-N
• XLogP: 6.74
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.46
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'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)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126054158) is (5Z)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(COc2c(Cl)cc(/C=C3\SC(=S)N(CC(C)C)C3=O)cc2Cl)cc1.

What is the InChIKey of (5Z)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is MXSITDNAYHDQFH-GRSHGNNSSA-N. The full InChI is InChI=1S/C22H21Cl2NO2S2/c1-13(2)11-25-21(26)19(29-22(25)28)10-16-8-17(23)20(18(24)9-16)27-12-15-6-4-14(3)5-7-15/h4-10,13H,11-12H2,1-3H3/b19-10-.

What are the key properties of (5Z)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 466.46 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126054158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).