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

C26H20Cl2N2O4S — CID 126097380

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

2-[3-[(Z)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 126097380) has the molecular formula C26H20Cl2N2O4S and a molecular weight of 527.43 g/mol. Its IUPAC name is 2-[3-[(Z)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(Z)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 126097380
• Molecular Formula: C26H20Cl2N2O4S
• Molecular Weight: 527.43 g/mol
• Exact Mass: 526.05
• IUPAC Name: 2-[3-[(Z)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• SMILES: Cc1ccc(/N=C2\S/C(=C\c3cccc(OCC(=O)O)c3)C(=O)N2c2ccc(C)c(Cl)c2)cc1Cl
• InChI: InChI=1S/C26H20Cl2N2O4S/c1-15-6-8-18(12-21(15)27)29-26-30(19-9-7-16(2)22(28)13-19)25(33)23(35-26)11-17-4-3-5-20(10-17)34-14-24(31)32/h3-13H,14H2,1-2H3,(H,31,32)/b23-11-,29-26-
• InChIKey: ONVAZWFGVKWDHF-FCKPLEBVSA-N
• XLogP: 6.88
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.43
LogP ≤ 5	6.88
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-[3-[(Z)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[3-[(Z)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 126097380) is 2-[3-[(Z)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[3-[(Z)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is Cc1ccc(/N=C2\S/C(=C\c3cccc(OCC(=O)O)c3)C(=O)N2c2ccc(C)c(Cl)c2)cc1Cl.

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

The InChIKey is ONVAZWFGVKWDHF-FCKPLEBVSA-N. The full InChI is InChI=1S/C26H20Cl2N2O4S/c1-15-6-8-18(12-21(15)27)29-26-30(19-9-7-16(2)22(28)13-19)25(33)23(35-26)11-17-4-3-5-20(10-17)34-14-24(31)32/h3-13H,14H2,1-2H3,(H,31,32)/b23-11-,29-26-.

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

2-[3-[(Z)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 527.43 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-[3-(3-chloro-4-methylphenyl)-2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126097380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).