2-[4-bromo-2-[(Z)-(2,4-dioxo-3-pentyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid

C17H18BrNO5S — CID 126224330

About 2-[4-bromo-2-[(Z)-(2,4-dioxo-3-pentyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid

2-[4-bromo-2-[(Z)-(2,4-dioxo-3-pentyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid (PubChem CID 126224330) has the molecular formula C17H18BrNO5S and a molecular weight of 428.30 g/mol. Its IUPAC name is 2-[4-bromo-2-[(Z)-(2,4-dioxo-3-pentyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(Z)-(2,4-dioxo-3-pentyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
• PubChem CID: 126224330
• Molecular Formula: C17H18BrNO5S
• Molecular Weight: 428.30 g/mol
• Exact Mass: 427.01
• IUPAC Name: 2-[4-bromo-2-[(Z)-(2,4-dioxo-3-pentyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
• SMILES: CCCCCN1C(=O)S/C(=C\c2cc(Br)ccc2OCC(=O)O)C1=O
• InChI: InChI=1S/C17H18BrNO5S/c1-2-3-4-7-19-16(22)14(25-17(19)23)9-11-8-12(18)5-6-13(11)24-10-15(20)21/h5-6,8-9H,2-4,7,10H2,1H3,(H,20,21)/b14-9-
• InChIKey: SSNZTMXOUUHMLE-ZROIWOOFSA-N
• XLogP: 4.14
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.30
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(Z)-(2,4-dioxo-3-pentyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-bromo-2-[(Z)-(2,4-dioxo-3-pentyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid (CID 126224330) is 2-[4-bromo-2-[(Z)-(2,4-dioxo-3-pentyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-bromo-2-[(Z)-(2,4-dioxo-3-pentyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-bromo-2-[(Z)-(2,4-dioxo-3-pentyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid is CCCCCN1C(=O)S/C(=C\c2cc(Br)ccc2OCC(=O)O)C1=O.

What is the InChIKey of 2-[4-bromo-2-[(Z)-(2,4-dioxo-3-pentyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid?

The InChIKey is SSNZTMXOUUHMLE-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H18BrNO5S/c1-2-3-4-7-19-16(22)14(25-17(19)23)9-11-8-12(18)5-6-13(11)24-10-15(20)21/h5-6,8-9H,2-4,7,10H2,1H3,(H,20,21)/b14-9-.

What are the key properties of 2-[4-bromo-2-[(Z)-(2,4-dioxo-3-pentyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid?

2-[4-bromo-2-[(Z)-(2,4-dioxo-3-pentyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 428.30 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(Z)-(2,4-dioxo-3-pentyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 126224330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).