[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

C21H21FN2O5S2 — CID 55418752

IUPAC[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCc2csc(COc3ccc(F)cc3)n2)cc1C
InChIInChI=1S/C21H21FN2O5S2/c1-14-3-8-19(9-15(14)2)31(26,27)23-10-21(25)29-11-17-13-30-20(24-17)12-28-18-6-4-16(22)5-7-18/h3-9,13,23H,10-12H2,1-2H3
InChIKeyQFKJWRXYHOFHDN-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.50
Rot. Bonds9

About [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate

[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (PubChem CID 55418752) has the molecular formula C21H21FN2O5S2 and a molecular weight of 464.54 g/mol. Its IUPAC name is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
PubChem CID55418752
Molecular FormulaC21H21FN2O5S2
Molecular Weight464.54 g/mol
Exact Mass464.09
IUPAC Name[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCc2csc(COc3ccc(F)cc3)n2)cc1C
InChIInChI=1S/C21H21FN2O5S2/c1-14-3-8-19(9-15(14)2)31(26,27)23-10-21(25)29-11-17-13-30-20(24-17)12-28-18-6-4-16(22)5-7-18/h3-9,13,23H,10-12H2,1-2H3
InChIKeyQFKJWRXYHOFHDN-UHFFFAOYSA-N
XLogP3.50
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-(2-fluorophenyl)acetate
CID 55422373
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide
CID 42682480
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55424099
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 55420458
N-butan-2-yl-N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluorobenzamide
CID 42837406
(2,5-dimethylphenyl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954223
2-[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 7745392
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate
CID 46696939
(5-fluoro-2-methoxyphenyl)methyl 2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetate
CID 55477220
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate
CID 46661019
(4-tert-butyl-2,6-dimethylphenyl)methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234574
methyl 4-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methoxy]-3-methoxybenzoate
CID 16625207

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate (CID 55418752) is [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCc2csc(COc3ccc(F)cc3)n2)cc1C.
What is the InChIKey of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
The InChIKey is QFKJWRXYHOFHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O5S2/c1-14-3-8-19(9-15(14)2)31(26,27)23-10-21(25)29-11-17-13-30-20(24-17)12-28-18-6-4-16(22)5-7-18/h3-9,13,23H,10-12H2,1-2H3.
What are the key properties of [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate?
[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate has a molecular weight of 464.54 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 2-[(3,4-dimethylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 55418752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).