3-[2-[(2-chloro-2-fluoropropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one

C₁₄H₁₆ClFN₂O₂S — CID 155581404

About 3-[2-[(2-chloro-2-fluoropropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one

3-[2-[(2-chloro-2-fluoropropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one (PubChem CID 155581404) has the molecular formula C₁₄H₁₆ClFN₂O₂S and a molecular weight of 330.81 g/mol. Its IUPAC name is 3-[2-[(2-chloro-2-fluoropropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-[2-[(2-chloro-2-fluoropropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
• PubChem CID: 155581404
• Molecular Formula: C₁₄H₁₆ClFN₂O₂S
• Molecular Weight: 330.81 g/mol
• Exact Mass: 330.06
• IUPAC Name: 3-[2-[(2-chloro-2-fluoropropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
• SMILES: [H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCC(C)(F)Cl
• InChI: InChI=1S/C14H16ClFN2O2S/c1-9-3-4-10(6-20-8-14(2,15)16)11(5-9)18-12(19)7-21-13(18)17/h3-5,17H,6-8H2,1-2H3/b17-13-
• InChIKey: GCOCWFNONNIESG-LGMDPLHJSA-N
• XLogP: 3.45
• TPSA: 53.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.81
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-chloro-2-fluoropropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?

The IUPAC name of 3-[2-[(2-chloro-2-fluoropropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one (CID 155581404) is 3-[2-[(2-chloro-2-fluoropropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-[2-[(2-chloro-2-fluoropropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?

The canonical SMILES for 3-[2-[(2-chloro-2-fluoropropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\SCC(=O)N1c1cc(C)ccc1COCC(C)(F)Cl.

What is the InChIKey of 3-[2-[(2-chloro-2-fluoropropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?

The InChIKey is GCOCWFNONNIESG-LGMDPLHJSA-N. The full InChI is InChI=1S/C14H16ClFN2O2S/c1-9-3-4-10(6-20-8-14(2,15)16)11(5-9)18-12(19)7-21-13(18)17/h3-5,17H,6-8H2,1-2H3/b17-13-.

What are the key properties of 3-[2-[(2-chloro-2-fluoropropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one?

3-[2-[(2-chloro-2-fluoropropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 330.81 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2-chloro-2-fluoropropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 155581404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155581404 — identifiers, structure, computed properties (public domain)

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