2-[2,6-dichloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C18H10Cl4N2O4S — CID 137080549

About 2-[2,6-dichloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[2,6-dichloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 137080549) has the molecular formula C18H10Cl4N2O4S and a molecular weight of 492.17 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2,6-dichloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 137080549
• Molecular Formula: C18H10Cl4N2O4S
• Molecular Weight: 492.17 g/mol
• Exact Mass: 489.91
• IUPAC Name: 2-[2,6-dichloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1c(Cl)cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1Cl
• InChI: InChI=1S/C18H10Cl4N2O4S/c19-9-2-1-3-12(15(9)22)23-18-24-17(27)13(29-18)6-8-4-10(20)16(11(21)5-8)28-7-14(25)26/h1-6H,7H2,(H,25,26)(H,23,24,27)/b13-6+
• InChIKey: SIASLWUJHYABBY-AWNIVKPZSA-N
• XLogP: 5.66
• TPSA: 87.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.17
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'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-[2,6-dichloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2,6-dichloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 137080549) is 2-[2,6-dichloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2,6-dichloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2,6-dichloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is O=C(O)COc1c(Cl)cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc1Cl.

What is the InChIKey of 2-[2,6-dichloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

The InChIKey is SIASLWUJHYABBY-AWNIVKPZSA-N. The full InChI is InChI=1S/C18H10Cl4N2O4S/c19-9-2-1-3-12(15(9)22)23-18-24-17(27)13(29-18)6-8-4-10(20)16(11(21)5-8)28-7-14(25)26/h1-6H,7H2,(H,25,26)(H,23,24,27)/b13-6+.

What are the key properties of 2-[2,6-dichloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?

2-[2,6-dichloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 492.17 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dichloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 137080549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).