(Z)-3-[3-[2-(4-bromophenoxy)ethoxy]phenyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide

C24H23BrN4O3S — CID 170910593

About (Z)-3-[3-[2-(4-bromophenoxy)ethoxy]phenyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide

(Z)-3-[3-[2-(4-bromophenoxy)ethoxy]phenyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide (PubChem CID 170910593) has the molecular formula C24H23BrN4O3S and a molecular weight of 527.44 g/mol. Its IUPAC name is (Z)-3-[3-[2-(4-bromophenoxy)ethoxy]phenyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-[2-(4-bromophenoxy)ethoxy]phenyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide
• PubChem CID: 170910593
• Molecular Formula: C24H23BrN4O3S
• Molecular Weight: 527.44 g/mol
• Exact Mass: 526.07
• IUPAC Name: (Z)-3-[3-[2-(4-bromophenoxy)ethoxy]phenyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide
• SMILES: CCCCc1nnc(NC(=O)/C(C#N)=C\c2cccc(OCCOc3ccc(Br)cc3)c2)s1
• InChI: InChI=1S/C24H23BrN4O3S/c1-2-3-7-22-28-29-24(33-22)27-23(30)18(16-26)14-17-5-4-6-21(15-17)32-13-12-31-20-10-8-19(25)9-11-20/h4-6,8-11,14-15H,2-3,7,12-13H2,1H3,(H,27,29,30)/b18-14-
• InChIKey: OSDASRVRUQDHFO-JXAWBTAJSA-N
• XLogP: 5.65
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.44
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[2-(4-bromophenoxy)ethoxy]phenyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide?

The IUPAC name of (Z)-3-[3-[2-(4-bromophenoxy)ethoxy]phenyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide (CID 170910593) is (Z)-3-[3-[2-(4-bromophenoxy)ethoxy]phenyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide.

What is the SMILES notation for (Z)-3-[3-[2-(4-bromophenoxy)ethoxy]phenyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide?

The canonical SMILES for (Z)-3-[3-[2-(4-bromophenoxy)ethoxy]phenyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide is CCCCc1nnc(NC(=O)/C(C#N)=C\c2cccc(OCCOc3ccc(Br)cc3)c2)s1.

What is the InChIKey of (Z)-3-[3-[2-(4-bromophenoxy)ethoxy]phenyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide?

The InChIKey is OSDASRVRUQDHFO-JXAWBTAJSA-N. The full InChI is InChI=1S/C24H23BrN4O3S/c1-2-3-7-22-28-29-24(33-22)27-23(30)18(16-26)14-17-5-4-6-21(15-17)32-13-12-31-20-10-8-19(25)9-11-20/h4-6,8-11,14-15H,2-3,7,12-13H2,1H3,(H,27,29,30)/b18-14-.

What are the key properties of (Z)-3-[3-[2-(4-bromophenoxy)ethoxy]phenyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide?

(Z)-3-[3-[2-(4-bromophenoxy)ethoxy]phenyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide has a molecular weight of 527.44 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-[2-(4-bromophenoxy)ethoxy]phenyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 170910593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).