(Z)-3-[3-bromo-4-[3-(4-methylphenoxy)propoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide

C23H20BrN3O3S — CID 170913456

About (Z)-3-[3-bromo-4-[3-(4-methylphenoxy)propoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide

(Z)-3-[3-bromo-4-[3-(4-methylphenoxy)propoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 170913456) has the molecular formula C23H20BrN3O3S and a molecular weight of 498.40 g/mol. Its IUPAC name is (Z)-3-[3-bromo-4-[3-(4-methylphenoxy)propoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-bromo-4-[3-(4-methylphenoxy)propoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
• PubChem CID: 170913456
• Molecular Formula: C23H20BrN3O3S
• Molecular Weight: 498.40 g/mol
• Exact Mass: 497.04
• IUPAC Name: (Z)-3-[3-bromo-4-[3-(4-methylphenoxy)propoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
• SMILES: Cc1ccc(OCCCOc2ccc(/C=C(/C#N)C(=O)Nc3nccs3)cc2Br)cc1
• InChI: InChI=1S/C23H20BrN3O3S/c1-16-3-6-19(7-4-16)29-10-2-11-30-21-8-5-17(14-20(21)24)13-18(15-25)22(28)27-23-26-9-12-31-23/h3-9,12-14H,2,10-11H2,1H3,(H,26,27,28)/b18-13-
• InChIKey: OPKYJYAOPHQLED-AQTBWJFISA-N
• XLogP: 5.61
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.40
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-4-[3-(4-methylphenoxy)propoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?

The IUPAC name of (Z)-3-[3-bromo-4-[3-(4-methylphenoxy)propoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 170913456) is (Z)-3-[3-bromo-4-[3-(4-methylphenoxy)propoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide.

What is the SMILES notation for (Z)-3-[3-bromo-4-[3-(4-methylphenoxy)propoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?

The canonical SMILES for (Z)-3-[3-bromo-4-[3-(4-methylphenoxy)propoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide is Cc1ccc(OCCCOc2ccc(/C=C(/C#N)C(=O)Nc3nccs3)cc2Br)cc1.

What is the InChIKey of (Z)-3-[3-bromo-4-[3-(4-methylphenoxy)propoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?

The InChIKey is OPKYJYAOPHQLED-AQTBWJFISA-N. The full InChI is InChI=1S/C23H20BrN3O3S/c1-16-3-6-19(7-4-16)29-10-2-11-30-21-8-5-17(14-20(21)24)13-18(15-25)22(28)27-23-26-9-12-31-23/h3-9,12-14H,2,10-11H2,1H3,(H,26,27,28)/b18-13-.

What are the key properties of (Z)-3-[3-bromo-4-[3-(4-methylphenoxy)propoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?

(Z)-3-[3-bromo-4-[3-(4-methylphenoxy)propoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 498.40 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-bromo-4-[3-(4-methylphenoxy)propoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170913456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).