4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide

C23H19ClN4O2S4 — CID 18864936

About 4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide

4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 18864936) has the molecular formula C23H19ClN4O2S4 and a molecular weight of 547.15 g/mol. Its IUPAC name is 4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
• PubChem CID: 18864936
• Molecular Formula: C23H19ClN4O2S4
• Molecular Weight: 547.15 g/mol
• Exact Mass: 546.01
• IUPAC Name: 4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide
• SMILES: O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1nnc(SCc2ccccc2Cl)s1
• InChI: InChI=1S/C23H19ClN4O2S4/c24-17-10-5-4-9-16(17)14-32-22-27-26-21(34-22)25-19(29)11-6-12-28-20(30)18(33-23(28)31)13-15-7-2-1-3-8-15/h1-5,7-10,13H,6,11-12,14H2,(H,25,26,29)/b18-13-
• InChIKey: GWSMQHGSYBMCNX-AQTBWJFISA-N
• XLogP: 6.10
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.15
LogP ≤ 5	6.10
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 4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide?

The IUPAC name of 4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide (CID 18864936) is 4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide.

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

The canonical SMILES for 4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide is O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1nnc(SCc2ccccc2Cl)s1.

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

The InChIKey is GWSMQHGSYBMCNX-AQTBWJFISA-N. The full InChI is InChI=1S/C23H19ClN4O2S4/c24-17-10-5-4-9-16(17)14-32-22-27-26-21(34-22)25-19(29)11-6-12-28-20(30)18(33-23(28)31)13-15-7-2-1-3-8-15/h1-5,7-10,13H,6,11-12,14H2,(H,25,26,29)/b18-13-.

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

4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 547.15 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 18864936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).