2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetic acid

C18H11ClI2N2O4S — CID 137107732

About 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetic acid

2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetic acid (PubChem CID 137107732) has the molecular formula C18H11ClI2N2O4S and a molecular weight of 640.62 g/mol. Its IUPAC name is 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetic acid
• PubChem CID: 137107732
• Molecular Formula: C18H11ClI2N2O4S
• Molecular Weight: 640.62 g/mol
• Exact Mass: 639.82
• IUPAC Name: 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetic acid
• SMILES: O=C(O)COc1c(I)cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)cc1I
• InChI: InChI=1S/C18H11ClI2N2O4S/c19-10-1-3-11(4-2-10)22-18-23-17(26)14(28-18)7-9-5-12(20)16(13(21)6-9)27-8-15(24)25/h1-7H,8H2,(H,24,25)(H,22,23,26)/b14-7-
• InChIKey: GXOXPVNMSFRXII-AUWJEWJLSA-N
• XLogP: 4.90
• TPSA: 87.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.62
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetic acid?

The IUPAC name of 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetic acid (CID 137107732) is 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetic acid?

The canonical SMILES for 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetic acid is O=C(O)COc1c(I)cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)NC2=O)cc1I.

What is the InChIKey of 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetic acid?

The InChIKey is GXOXPVNMSFRXII-AUWJEWJLSA-N. The full InChI is InChI=1S/C18H11ClI2N2O4S/c19-10-1-3-11(4-2-10)22-18-23-17(26)14(28-18)7-9-5-12(20)16(13(21)6-9)27-8-15(24)25/h1-7H,8H2,(H,24,25)(H,22,23,26)/b14-7-.

What are the key properties of 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetic acid?

2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetic acid has a molecular weight of 640.62 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetic acid is sourced from PubChem (CID 137107732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).