4,5,5-trichloro-4-methyl-1,1-dioxo-2-phenyl-1,2-thiazolidin-3-one

C10H8Cl3NO3S — CID 21393548

IUPAC4,5,5-trichloro-4-methyl-1,1-dioxo-2-phenyl-1,2-thiazolidin-3-one
SMILESCC1(Cl)C(=O)N(c2ccccc2)S(=O)(=O)C1(Cl)Cl
InChIInChI=1S/C10H8Cl3NO3S/c1-9(11)8(15)14(7-5-3-2-4-6-7)18(16,17)10(9,12)13/h2-6H,1H3
InChIKeySGIMWPGGOXUMHS-UHFFFAOYSA-N
MW328.60 g/mol
LogP2.49
Rot. Bonds1

About 4,5,5-trichloro-4-methyl-1,1-dioxo-2-phenyl-1,2-thiazolidin-3-one

4,5,5-trichloro-4-methyl-1,1-dioxo-2-phenyl-1,2-thiazolidin-3-one (PubChem CID 21393548) has the molecular formula C10H8Cl3NO3S and a molecular weight of 328.60 g/mol. Its IUPAC name is 4,5,5-trichloro-4-methyl-1,1-dioxo-2-phenyl-1,2-thiazolidin-3-one.

Molecular Properties

Compound Name4,5,5-trichloro-4-methyl-1,1-dioxo-2-phenyl-1,2-thiazolidin-3-one
PubChem CID21393548
Molecular FormulaC10H8Cl3NO3S
Molecular Weight328.60 g/mol
Exact Mass326.93
IUPAC Name4,5,5-trichloro-4-methyl-1,1-dioxo-2-phenyl-1,2-thiazolidin-3-one
SMILESCC1(Cl)C(=O)N(c2ccccc2)S(=O)(=O)C1(Cl)Cl
InChIInChI=1S/C10H8Cl3NO3S/c1-9(11)8(15)14(7-5-3-2-4-6-7)18(16,17)10(9,12)13/h2-6H,1H3
InChIKeySGIMWPGGOXUMHS-UHFFFAOYSA-N
XLogP2.49
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.60
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Fluorophenyl)-3-isothiazolidinone 1,1-dioxide
CID 22694304
2-(2-Fluorophenyl)-1,1-dioxo-1,2-thiazolidin-3-one
CID 82018856
2-(3-Fluorophenyl)-1lambda~6~-isothiazolidine-1,1,3-trione
CID 82018861
2-(2-Fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one
CID 82085075
2-(4-Fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one
CID 82085076
2-(3-Fluorophenyl)-4-methyl-1,1-dioxo-1,2-thiazolidin-3-one
CID 82085077
2-(2-Fluorophenyl)-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one
CID 82089178
2-(4-Fluorophenyl)-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one
CID 82089179
2-(3-Fluorophenyl)-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one
CID 82089180
4,4,5,5-Tetrachloro-2-phenyl-1,2-thiazolidin-3-one
CID 12324752
4,5,5-Trichloro-2-(4-chlorophenyl)-4-methyl-1,2-thiazolidin-3-one
CID 12368368
4,4,5,5-Tetrachloro-2-(3-chlorophenyl)-1-oxo-1,2-thiazolidin-3-one
CID 21393508

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trichloro-4-methyl-1,1-dioxo-2-phenyl-1,2-thiazolidin-3-one?
The IUPAC name of 4,5,5-trichloro-4-methyl-1,1-dioxo-2-phenyl-1,2-thiazolidin-3-one (CID 21393548) is 4,5,5-trichloro-4-methyl-1,1-dioxo-2-phenyl-1,2-thiazolidin-3-one.
What is the SMILES notation for 4,5,5-trichloro-4-methyl-1,1-dioxo-2-phenyl-1,2-thiazolidin-3-one?
The canonical SMILES for 4,5,5-trichloro-4-methyl-1,1-dioxo-2-phenyl-1,2-thiazolidin-3-one is CC1(Cl)C(=O)N(c2ccccc2)S(=O)(=O)C1(Cl)Cl.
What is the InChIKey of 4,5,5-trichloro-4-methyl-1,1-dioxo-2-phenyl-1,2-thiazolidin-3-one?
The InChIKey is SGIMWPGGOXUMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl3NO3S/c1-9(11)8(15)14(7-5-3-2-4-6-7)18(16,17)10(9,12)13/h2-6H,1H3.
What are the key properties of 4,5,5-trichloro-4-methyl-1,1-dioxo-2-phenyl-1,2-thiazolidin-3-one?
4,5,5-trichloro-4-methyl-1,1-dioxo-2-phenyl-1,2-thiazolidin-3-one has a molecular weight of 328.60 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trichloro-4-methyl-1,1-dioxo-2-phenyl-1,2-thiazolidin-3-one is sourced from PubChem (CID 21393548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).