(5E)-5-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one

C23H22ClNO2S2 — CID 2292195

About (5E)-5-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2292195) has the molecular formula C23H22ClNO2S2 and a molecular weight of 444.02 g/mol. Its IUPAC name is (5E)-5-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2292195
• Molecular Formula: C23H22ClNO2S2
• Molecular Weight: 444.02 g/mol
• Exact Mass: 443.08
• IUPAC Name: (5E)-5-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2cc(Cc3ccccc3Cl)ccc2O)SC(=S)N1C1CCCCC1
• InChI: InChI=1S/C23H22ClNO2S2/c24-19-9-5-4-6-16(19)12-15-10-11-20(26)17(13-15)14-21-22(27)25(23(28)29-21)18-7-2-1-3-8-18/h4-6,9-11,13-14,18,26H,1-3,7-8,12H2/b21-14+
• InChIKey: VZEZRAWHWUFWPR-KGENOOAVSA-N
• XLogP: 6.17
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.02
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
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 (5E)-5-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2292195) is (5E)-5-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2cc(Cc3ccccc3Cl)ccc2O)SC(=S)N1C1CCCCC1.

What is the InChIKey of (5E)-5-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is VZEZRAWHWUFWPR-KGENOOAVSA-N. The full InChI is InChI=1S/C23H22ClNO2S2/c24-19-9-5-4-6-16(19)12-15-10-11-20(26)17(13-15)14-21-22(27)25(23(28)29-21)18-7-2-1-3-8-18/h4-6,9-11,13-14,18,26H,1-3,7-8,12H2/b21-14+.

What are the key properties of (5E)-5-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 444.02 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2292195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).