2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C16H13ClN4O2S4 — CID 18865012

About 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 18865012) has the molecular formula C16H13ClN4O2S4 and a molecular weight of 457.03 g/mol. Its IUPAC name is 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 18865012
• Molecular Formula: C16H13ClN4O2S4
• Molecular Weight: 457.03 g/mol
• Exact Mass: 455.96
• IUPAC Name: 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: CCSc1nnc(NC(=O)CN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)s1
• InChI: InChI=1S/C16H13ClN4O2S4/c1-2-25-15-20-19-14(27-15)18-12(22)8-21-13(23)11(26-16(21)24)7-9-3-5-10(17)6-4-9/h3-7H,2,8H2,1H3,(H,18,19,22)/b11-7-
• InChIKey: SBYHIKWTQPSRNS-XFFZJAGNSA-N
• XLogP: 4.14
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.03
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The IUPAC name of 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 18865012) is 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

What is the SMILES notation for 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The canonical SMILES for 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCSc1nnc(NC(=O)CN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)s1.

What is the InChIKey of 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The InChIKey is SBYHIKWTQPSRNS-XFFZJAGNSA-N. The full InChI is InChI=1S/C16H13ClN4O2S4/c1-2-25-15-20-19-14(27-15)18-12(22)8-21-13(23)11(26-16(21)24)7-9-3-5-10(17)6-4-9/h3-7H,2,8H2,1H3,(H,18,19,22)/b11-7-.

What are the key properties of 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 457.03 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 18865012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).