2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C17H10Cl2N2O2S2 — CID 18841127

About 2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 18841127) has the molecular formula C17H10Cl2N2O2S2 and a molecular weight of 409.32 g/mol. Its IUPAC name is 2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 18841127
• Molecular Formula: C17H10Cl2N2O2S2
• Molecular Weight: 409.32 g/mol
• Exact Mass: 407.96
• IUPAC Name: 2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: NC(=O)c1ccccc1N1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S
• InChI: InChI=1S/C17H10Cl2N2O2S2/c18-10-6-5-9(12(19)8-10)7-14-16(23)21(17(24)25-14)13-4-2-1-3-11(13)15(20)22/h1-8H,(H2,20,22)/b14-7-
• InChIKey: NBLUHUQEJDGNRK-AUWJEWJLSA-N
• XLogP: 4.50
• TPSA: 63.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.32
LogP ≤ 5	4.50
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-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of 2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 18841127) is 2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

What is the SMILES notation for 2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The canonical SMILES for 2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is NC(=O)c1ccccc1N1C(=O)/C(=C/c2ccc(Cl)cc2Cl)SC1=S.

What is the InChIKey of 2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The InChIKey is NBLUHUQEJDGNRK-AUWJEWJLSA-N. The full InChI is InChI=1S/C17H10Cl2N2O2S2/c18-10-6-5-9(12(19)8-10)7-14-16(23)21(17(24)25-14)13-4-2-1-3-11(13)15(20)22/h1-8H,(H2,20,22)/b14-7-.

What are the key properties of 2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 409.32 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 18841127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).