2-[2-[(2,3-difluoro-6-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

C12H8F2IN3O3S — CID 168620794

About 2-[2-[(2,3-difluoro-6-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid

2-[2-[(2,3-difluoro-6-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (PubChem CID 168620794) has the molecular formula C12H8F2IN3O3S and a molecular weight of 439.18 g/mol. Its IUPAC name is 2-[2-[(2,3-difluoro-6-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(2,3-difluoro-6-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• PubChem CID: 168620794
• Molecular Formula: C12H8F2IN3O3S
• Molecular Weight: 439.18 g/mol
• Exact Mass: 438.93
• IUPAC Name: 2-[2-[(2,3-difluoro-6-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
• SMILES: O=C(O)CC1SC(=NN=Cc2c(I)ccc(F)c2F)NC1=O
• InChI: InChI=1S/C12H8F2IN3O3S/c13-6-1-2-7(15)5(10(6)14)4-16-18-12-17-11(21)8(22-12)3-9(19)20/h1-2,4,8H,3H2,(H,19,20)(H,17,18,21)
• InChIKey: GPEYPTQESMYSDG-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 91.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.18
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,3-difluoro-6-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The IUPAC name of 2-[2-[(2,3-difluoro-6-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid (CID 168620794) is 2-[2-[(2,3-difluoro-6-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid.

What is the SMILES notation for 2-[2-[(2,3-difluoro-6-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The canonical SMILES for 2-[2-[(2,3-difluoro-6-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is O=C(O)CC1SC(=NN=Cc2c(I)ccc(F)c2F)NC1=O.

What is the InChIKey of 2-[2-[(2,3-difluoro-6-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

The InChIKey is GPEYPTQESMYSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2IN3O3S/c13-6-1-2-7(15)5(10(6)14)4-16-18-12-17-11(21)8(22-12)3-9(19)20/h1-2,4,8H,3H2,(H,19,20)(H,17,18,21).

What are the key properties of 2-[2-[(2,3-difluoro-6-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid?

2-[2-[(2,3-difluoro-6-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid has a molecular weight of 439.18 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2,3-difluoro-6-iodophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid is sourced from PubChem (CID 168620794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).