2-chloro-N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide

C18H11Cl3N2O2S2 — CID 126151621

About 2-chloro-N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide

2-chloro-N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide (PubChem CID 126151621) has the molecular formula C18H11Cl3N2O2S2 and a molecular weight of 457.79 g/mol. Its IUPAC name is 2-chloro-N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
• PubChem CID: 126151621
• Molecular Formula: C18H11Cl3N2O2S2
• Molecular Weight: 457.79 g/mol
• Exact Mass: 455.93
• IUPAC Name: 2-chloro-N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)NN2C(=O)/C(=C\c3c(Cl)cccc3Cl)SC2=S)c(Cl)c1
• InChI: InChI=1S/C18H11Cl3N2O2S2/c1-9-5-6-10(14(21)7-9)16(24)22-23-17(25)15(27-18(23)26)8-11-12(19)3-2-4-13(11)20/h2-8H,1H3,(H,22,24)/b15-8+
• InChIKey: OKZSVXGNYJSYMY-OVCLIPMQSA-N
• XLogP: 5.50
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.79
LogP ≤ 5	5.50
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 2-chloro-N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

The IUPAC name of 2-chloro-N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide (CID 126151621) is 2-chloro-N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide.

What is the SMILES notation for 2-chloro-N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

The canonical SMILES for 2-chloro-N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide is Cc1ccc(C(=O)NN2C(=O)/C(=C\c3c(Cl)cccc3Cl)SC2=S)c(Cl)c1.

What is the InChIKey of 2-chloro-N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

The InChIKey is OKZSVXGNYJSYMY-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H11Cl3N2O2S2/c1-9-5-6-10(14(21)7-9)16(24)22-23-17(25)15(27-18(23)26)8-11-12(19)3-2-4-13(11)20/h2-8H,1H3,(H,22,24)/b15-8+.

What are the key properties of 2-chloro-N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?

2-chloro-N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide has a molecular weight of 457.79 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide is sourced from PubChem (CID 126151621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).