2-[2-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C22H21ClN2O4S — CID 126096949

About 2-[2-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[2-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 126096949) has the molecular formula C22H21ClN2O4S and a molecular weight of 444.94 g/mol. Its IUPAC name is 2-[2-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 126096949
• Molecular Formula: C22H21ClN2O4S
• Molecular Weight: 444.94 g/mol
• Exact Mass: 444.09
• IUPAC Name: 2-[2-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• SMILES: CC(C)CN1C(=O)/C(=C/c2ccccc2OCC(=O)O)S/C1=N/c1ccc(Cl)cc1
• InChI: InChI=1S/C22H21ClN2O4S/c1-14(2)12-25-21(28)19(30-22(25)24-17-9-7-16(23)8-10-17)11-15-5-3-4-6-18(15)29-13-20(26)27/h3-11,14H,12-13H2,1-2H3,(H,26,27)/b19-11-,24-22+
• InChIKey: MFNAYGATWWEPPQ-YVQDBNNVSA-N
• XLogP: 5.06
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.94
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
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 2-[2-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 126096949) is 2-[2-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is CC(C)CN1C(=O)/C(=C/c2ccccc2OCC(=O)O)S/C1=N/c1ccc(Cl)cc1.

What is the InChIKey of 2-[2-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The InChIKey is MFNAYGATWWEPPQ-YVQDBNNVSA-N. The full InChI is InChI=1S/C22H21ClN2O4S/c1-14(2)12-25-21(28)19(30-22(25)24-17-9-7-16(23)8-10-17)11-15-5-3-4-6-18(15)29-13-20(26)27/h3-11,14H,12-13H2,1-2H3,(H,26,27)/b19-11-,24-22+.

What are the key properties of 2-[2-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

2-[2-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 444.94 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(Z)-[2-(4-chlorophenyl)imino-3-(2-methylpropyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126096949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).