3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]prop-2-enamide

C23H14Cl2N6O2S2 — CID 4566625

About 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]prop-2-enamide

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 4566625) has the molecular formula C23H14Cl2N6O2S2 and a molecular weight of 541.45 g/mol. Its IUPAC name is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]prop-2-enamide
• PubChem CID: 4566625
• Molecular Formula: C23H14Cl2N6O2S2
• Molecular Weight: 541.45 g/mol
• Exact Mass: 540.00
• IUPAC Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]prop-2-enamide
• SMILES: O=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)Nc1cccc(-c2nn3cnnc3s2)c1
• InChI: InChI=1S/C23H14Cl2N6O2S2/c24-17-6-2-5-16(20(17)25)18-9-7-15(33-18)8-10-19(32)28-22(34)27-14-4-1-3-13(11-14)21-30-31-12-26-29-23(31)35-21/h1-12H,(H2,27,28,32,34)
• InChIKey: DTCIOEUPBXEJGS-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 97.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.45
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]prop-2-enamide?

The IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]prop-2-enamide (CID 4566625) is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]prop-2-enamide.

What is the SMILES notation for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]prop-2-enamide?

The canonical SMILES for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]prop-2-enamide is O=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)Nc1cccc(-c2nn3cnnc3s2)c1.

What is the InChIKey of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]prop-2-enamide?

The InChIKey is DTCIOEUPBXEJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2N6O2S2/c24-17-6-2-5-16(20(17)25)18-9-7-15(33-18)8-10-19(32)28-22(34)27-14-4-1-3-13(11-14)21-30-31-12-26-29-23(31)35-21/h1-12H,(H2,27,28,32,34).

What are the key properties of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]prop-2-enamide?

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 541.45 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 4566625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).