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

C23H15Cl2N5O3S — CID 17163080

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

(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide (PubChem CID 17163080) has the molecular formula C23H15Cl2N5O3S and a molecular weight of 512.38 g/mol. Its IUPAC name is (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide
• PubChem CID: 17163080
• Molecular Formula: C23H15Cl2N5O3S
• Molecular Weight: 512.38 g/mol
• Exact Mass: 511.03
• IUPAC Name: (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide
• SMILES: COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1
• InChI: InChI=1S/C23H15Cl2N5O3S/c1-32-20-7-2-13(22-29-30-12-26-28-23(30)34-22)10-18(20)27-21(31)9-5-15-4-8-19(33-15)16-6-3-14(24)11-17(16)25/h2-12H,1H3,(H,27,31)/b9-5+
• InChIKey: BMCDONHRPZRJKH-WEVVVXLNSA-N
• XLogP: 6.08
• TPSA: 94.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.38
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide (CID 17163080) is (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide is COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1.

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

The InChIKey is BMCDONHRPZRJKH-WEVVVXLNSA-N. The full InChI is InChI=1S/C23H15Cl2N5O3S/c1-32-20-7-2-13(22-29-30-12-26-28-23(30)34-22)10-18(20)27-21(31)9-5-15-4-8-19(33-15)16-6-3-14(24)11-17(16)25/h2-12H,1H3,(H,27,31)/b9-5+.

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

(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide has a molecular weight of 512.38 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 17163080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).