[2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl] 2-oxobutanoate

C13H9Cl3N2O5S2 — CID 11305334

IUPAC[2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl] 2-oxobutanoate
SMILESCCC(=O)C(=O)Oc1cnc(NS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)s1
InChIInChI=1S/C13H9Cl3N2O5S2/c1-2-9(19)12(20)23-10-5-17-13(24-10)18-25(21,22)11-7(15)3-6(14)4-8(11)16/h3-5H,2H2,1H3,(H,17,18)
InChIKeySXPBCIGFEHSYKH-UHFFFAOYSA-N
MW443.72 g/mol
LogP3.79
Rot. Bonds6

About [2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl] 2-oxobutanoate

[2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl] 2-oxobutanoate (PubChem CID 11305334) has the molecular formula C13H9Cl3N2O5S2 and a molecular weight of 443.72 g/mol. Its IUPAC name is [2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl] 2-oxobutanoate.

Molecular Properties

Compound Name[2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl] 2-oxobutanoate
PubChem CID11305334
Molecular FormulaC13H9Cl3N2O5S2
Molecular Weight443.72 g/mol
Exact Mass441.90
IUPAC Name[2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl] 2-oxobutanoate
SMILESCCC(=O)C(=O)Oc1cnc(NS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)s1
InChIInChI=1S/C13H9Cl3N2O5S2/c1-2-9(19)12(20)23-10-5-17-13(24-10)18-25(21,22)11-7(15)3-6(14)4-8(11)16/h3-5H,2H2,1H3,(H,17,18)
InChIKeySXPBCIGFEHSYKH-UHFFFAOYSA-N
XLogP3.79
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.72
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2,4,6-trichlorobenzenesulfonamide
CID 11177040
ethyl 2-[2-[(2,4-dichloro-6-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-2-oxoacetate
CID 10137087
2-[4-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl]propanoic acid
CID 87500045
N-(5-butyl-4-methyl-1,3-thiazol-2-yl)-2,4-dichloro-6-methylbenzenesulfonamide
CID 10200568
methyl 2-[(2,4,6-trichlorophenyl)sulfonylamino]acetate
CID 43624222
2-[2-[(2,4-dichloro-6-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid
CID 87546058
2-[5-[(2,4-dichloro-6-methylphenyl)sulfonylamino]-1,2,4-thiadiazol-3-yl]-N,N-diethylacetamide
CID 22028001
2,4,6-trichloro-N-(3-chloropyrazin-2-yl)benzenesulfonamide
CID 102989994
ethyl 2-oxo-2-[2-[(4-phenylphenyl)sulfonylamino]-1,3-thiazol-5-yl]acetate
CID 91561880
2-[(2,4,6-trichlorophenyl)sulfonylamino]hexanoic acid
CID 43470072
N-(6-bromo-3-pyridinyl)-2,4,6-trichlorobenzenesulfonamide
CID 103775541
methyl 3-[(5-ethyl-1,3-thiazol-2-yl)sulfamoyl]-4-methylthiophene-2-carboxylate
CID 122150620

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl] 2-oxobutanoate?
The IUPAC name of [2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl] 2-oxobutanoate (CID 11305334) is [2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl] 2-oxobutanoate.
What is the SMILES notation for [2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl] 2-oxobutanoate?
The canonical SMILES for [2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl] 2-oxobutanoate is CCC(=O)C(=O)Oc1cnc(NS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)s1.
What is the InChIKey of [2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl] 2-oxobutanoate?
The InChIKey is SXPBCIGFEHSYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N2O5S2/c1-2-9(19)12(20)23-10-5-17-13(24-10)18-25(21,22)11-7(15)3-6(14)4-8(11)16/h3-5H,2H2,1H3,(H,17,18).
What are the key properties of [2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl] 2-oxobutanoate?
[2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl] 2-oxobutanoate has a molecular weight of 443.72 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4,6-trichlorophenyl)sulfonylamino]-1,3-thiazol-5-yl] 2-oxobutanoate is sourced from PubChem (CID 11305334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).