(Z)-3-[3-bromo-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C24H23BrN4O4S — CID 170916009

About (Z)-3-[3-bromo-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(Z)-3-[3-bromo-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170916009) has the molecular formula C24H23BrN4O4S and a molecular weight of 543.44 g/mol. Its IUPAC name is (Z)-3-[3-bromo-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-bromo-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 170916009
• Molecular Formula: C24H23BrN4O4S
• Molecular Weight: 543.44 g/mol
• Exact Mass: 542.06
• IUPAC Name: (Z)-3-[3-bromo-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: CCc1nnc(NC(=O)/C(C#N)=C\c2cc(Br)c(OCCOc3ccc(C)cc3)c(OC)c2)s1
• InChI: InChI=1S/C24H23BrN4O4S/c1-4-21-28-29-24(34-21)27-23(30)17(14-26)11-16-12-19(25)22(20(13-16)31-3)33-10-9-32-18-7-5-15(2)6-8-18/h5-8,11-13H,4,9-10H2,1-3H3,(H,27,29,30)/b17-11-
• InChIKey: ASVKKIACRZTODZ-BOPFTXTBSA-N
• XLogP: 5.18
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.44
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-bromo-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The IUPAC name of (Z)-3-[3-bromo-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170916009) is (Z)-3-[3-bromo-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

What is the SMILES notation for (Z)-3-[3-bromo-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The canonical SMILES for (Z)-3-[3-bromo-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCc1nnc(NC(=O)/C(C#N)=C\c2cc(Br)c(OCCOc3ccc(C)cc3)c(OC)c2)s1.

What is the InChIKey of (Z)-3-[3-bromo-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The InChIKey is ASVKKIACRZTODZ-BOPFTXTBSA-N. The full InChI is InChI=1S/C24H23BrN4O4S/c1-4-21-28-29-24(34-21)27-23(30)17(14-26)11-16-12-19(25)22(20(13-16)31-3)33-10-9-32-18-7-5-15(2)6-8-18/h5-8,11-13H,4,9-10H2,1-3H3,(H,27,29,30)/b17-11-.

What are the key properties of (Z)-3-[3-bromo-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

(Z)-3-[3-bromo-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 543.44 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-bromo-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170916009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).