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

C20H16ClNO2S2 — CID 2901677

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

5-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2901677) has the molecular formula C20H16ClNO2S2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 5-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2901677
• Molecular Formula: C20H16ClNO2S2
• Molecular Weight: 401.94 g/mol
• Exact Mass: 401.03
• IUPAC Name: 5-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)C(=Cc2cc(Cc3ccccc3Cl)ccc2O)SC1=S
• InChI: InChI=1S/C20H16ClNO2S2/c1-2-9-22-19(24)18(26-20(22)25)12-15-11-13(7-8-17(15)23)10-14-5-3-4-6-16(14)21/h2-8,11-12,23H,1,9-10H2
• InChIKey: KZGHBGZDLDAXFO-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.94
LogP ≤ 5	5.02
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': 'isolated_alkene', '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 5-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2901677) is 5-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=Cc2cc(Cc3ccccc3Cl)ccc2O)SC1=S.

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

The InChIKey is KZGHBGZDLDAXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO2S2/c1-2-9-22-19(24)18(26-20(22)25)12-15-11-13(7-8-17(15)23)10-14-5-3-4-6-16(14)21/h2-8,11-12,23H,1,9-10H2.

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

5-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 401.94 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2901677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).