N-(4-bromophenyl)-2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C25H20BrN3O3S — CID 137063871

About N-(4-bromophenyl)-2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

N-(4-bromophenyl)-2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 137063871) has the molecular formula C25H20BrN3O3S and a molecular weight of 522.42 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 137063871
• Molecular Formula: C25H20BrN3O3S
• Molecular Weight: 522.42 g/mol
• Exact Mass: 521.04
• IUPAC Name: N-(4-bromophenyl)-2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)S2)cc1
• InChI: InChI=1S/C25H20BrN3O3S/c1-16-2-8-20(9-3-16)28-25-29-24(31)22(33-25)14-17-4-12-21(13-5-17)32-15-23(30)27-19-10-6-18(26)7-11-19/h2-14H,15H2,1H3,(H,27,30)(H,28,29,31)/b22-14-
• InChIKey: GDPXZVLLBNVDQM-HMAPJEAMSA-N
• XLogP: 5.67
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.42
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 137063871) is N-(4-bromophenyl)-2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

What is the SMILES notation for N-(4-bromophenyl)-2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The canonical SMILES for N-(4-bromophenyl)-2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)S2)cc1.

What is the InChIKey of N-(4-bromophenyl)-2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The InChIKey is GDPXZVLLBNVDQM-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H20BrN3O3S/c1-16-2-8-20(9-3-16)28-25-29-24(31)22(33-25)14-17-4-12-21(13-5-17)32-15-23(30)27-19-10-6-18(26)7-11-19/h2-14H,15H2,1H3,(H,27,30)(H,28,29,31)/b22-14-.

What are the key properties of N-(4-bromophenyl)-2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

N-(4-bromophenyl)-2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 522.42 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 137063871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).