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

C14H16ClFN2O2S — CID 155581404

IUPAC3-[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
InChIInChI=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-
InChIKeyGCOCWFNONNIESG-LGMDPLHJSA-N
MW330.81 g/mol
LogP3.45
Rot. Bonds5

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 Name3-[2-[(2-chloro-2-fluoropropoxy)methyl]-5-methylphenyl]-2-imino-1,3-thiazolidin-4-one
PubChem CID155581404
Molecular FormulaC14H16ClFN2O2S
Molecular Weight330.81 g/mol
Exact Mass330.06
IUPAC Name3-[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
InChIInChI=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-
InChIKeyGCOCWFNONNIESG-LGMDPLHJSA-N
XLogP3.45
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).