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

C19H13Cl3N2O5S — CID 137050450

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

2-[2-chloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid (PubChem CID 137050450) has the molecular formula C19H13Cl3N2O5S and a molecular weight of 487.75 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
• PubChem CID: 137050450
• Molecular Formula: C19H13Cl3N2O5S
• Molecular Weight: 487.75 g/mol
• Exact Mass: 485.96
• IUPAC Name: 2-[2-chloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
• SMILES: COc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc(Cl)c1OCC(=O)O
• InChI: InChI=1S/C19H13Cl3N2O5S/c1-28-13-6-9(5-11(21)17(13)29-8-15(25)26)7-14-18(27)24-19(30-14)23-12-4-2-3-10(20)16(12)22/h2-7H,8H2,1H3,(H,25,26)(H,23,24,27)/b14-7+
• InChIKey: KLDNZERGWDPWIP-VGOFMYFVSA-N
• XLogP: 5.01
• TPSA: 97.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.75
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[2-chloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid (CID 137050450) is 2-[2-chloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid.

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

The canonical SMILES for 2-[2-chloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid is COc1cc(/C=C2/S/C(=N\c3cccc(Cl)c3Cl)NC2=O)cc(Cl)c1OCC(=O)O.

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

The InChIKey is KLDNZERGWDPWIP-VGOFMYFVSA-N. The full InChI is InChI=1S/C19H13Cl3N2O5S/c1-28-13-6-9(5-11(21)17(13)29-8-15(25)26)7-14-18(27)24-19(30-14)23-12-4-2-3-10(20)16(12)22/h2-7H,8H2,1H3,(H,25,26)(H,23,24,27)/b14-7+.

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

2-[2-chloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid has a molecular weight of 487.75 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 137050450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).