1-iodoethyl 2-[4-[4-(3,3,3-trifluoropropylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate

C16H16F3IN2O4S2 — CID 144595482

IUPAC1-iodoethyl 2-[4-[4-(3,3,3-trifluoropropylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate
SMILESCC(I)OC(=O)Cc1nc(-c2ccc(S(=O)(=O)NCCC(F)(F)F)cc2)cs1
InChIInChI=1S/C16H16F3IN2O4S2/c1-10(20)26-15(23)8-14-22-13(9-27-14)11-2-4-12(5-3-11)28(24,25)21-7-6-16(17,18)19/h2-5,9-10,21H,6-8H2,1H3
InChIKeyAKBZVCKFMYSJHU-UHFFFAOYSA-N
MW548.35 g/mol
LogP3.91
Rot. Bonds8

About 1-iodoethyl 2-[4-[4-(3,3,3-trifluoropropylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate

1-iodoethyl 2-[4-[4-(3,3,3-trifluoropropylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate (PubChem CID 144595482) has the molecular formula C16H16F3IN2O4S2 and a molecular weight of 548.35 g/mol. Its IUPAC name is 1-iodoethyl 2-[4-[4-(3,3,3-trifluoropropylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate.

Molecular Properties

Compound Name1-iodoethyl 2-[4-[4-(3,3,3-trifluoropropylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate
PubChem CID144595482
Molecular FormulaC16H16F3IN2O4S2
Molecular Weight548.35 g/mol
Exact Mass547.95
IUPAC Name1-iodoethyl 2-[4-[4-(3,3,3-trifluoropropylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate
SMILESCC(I)OC(=O)Cc1nc(-c2ccc(S(=O)(=O)NCCC(F)(F)F)cc2)cs1
InChIInChI=1S/C16H16F3IN2O4S2/c1-10(20)26-15(23)8-14-22-13(9-27-14)11-2-4-12(5-3-11)28(24,25)21-7-6-16(17,18)19/h2-5,9-10,21H,6-8H2,1H3
InChIKeyAKBZVCKFMYSJHU-UHFFFAOYSA-N
XLogP3.91
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-[4-(3,3,3-trifluoropropylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate
CID 118302036
N-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]methyl]-4-propan-2-ylbenzenesulfonamide
CID 110393720
sodium 2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetate
CID 50987266
4-fluoro-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 54773764
2-[4-(4-ethylsulfonylphenyl)-1,3-thiazol-2-yl]acetic acid
CID 4269847
N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 54773762
ethyl 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetate
CID 16566879
4-ethyl-N-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 110317833
4-[(propan-2-ylamino)methyl]-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 63227851
4-(3,3,3-trifluoropropylsulfamoyl)thiophene-2-carboxylic acid
CID 63618345
3-methyl-1-(4-phenyl-1,3-thiazol-2-yl)-3-propan-2-ylsulfonylbutan-2-one
CID 58287658
N-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 110393835

Frequently Asked Questions

What is the IUPAC name of 1-iodoethyl 2-[4-[4-(3,3,3-trifluoropropylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate?
The IUPAC name of 1-iodoethyl 2-[4-[4-(3,3,3-trifluoropropylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate (CID 144595482) is 1-iodoethyl 2-[4-[4-(3,3,3-trifluoropropylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate.
What is the SMILES notation for 1-iodoethyl 2-[4-[4-(3,3,3-trifluoropropylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate?
The canonical SMILES for 1-iodoethyl 2-[4-[4-(3,3,3-trifluoropropylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate is CC(I)OC(=O)Cc1nc(-c2ccc(S(=O)(=O)NCCC(F)(F)F)cc2)cs1.
What is the InChIKey of 1-iodoethyl 2-[4-[4-(3,3,3-trifluoropropylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate?
The InChIKey is AKBZVCKFMYSJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3IN2O4S2/c1-10(20)26-15(23)8-14-22-13(9-27-14)11-2-4-12(5-3-11)28(24,25)21-7-6-16(17,18)19/h2-5,9-10,21H,6-8H2,1H3.
What are the key properties of 1-iodoethyl 2-[4-[4-(3,3,3-trifluoropropylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate?
1-iodoethyl 2-[4-[4-(3,3,3-trifluoropropylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate has a molecular weight of 548.35 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodoethyl 2-[4-[4-(3,3,3-trifluoropropylsulfamoyl)phenyl]-1,3-thiazol-2-yl]acetate is sourced from PubChem (CID 144595482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).