methyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]sulfonyl]benzoate

C17H14FNO5S2 — CID 130385846

IUPACmethyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2C(=O)CSC2c2ccc(F)cc2)cc1
InChIInChI=1S/C17H14FNO5S2/c1-24-17(21)12-4-8-14(9-5-12)26(22,23)19-15(20)10-25-16(19)11-2-6-13(18)7-3-11/h2-9,16H,10H2,1H3
InChIKeyJHOWZKOWOFZJPQ-UHFFFAOYSA-N
MW395.43 g/mol
LogP2.58
Rot. Bonds4

About methyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]sulfonyl]benzoate

methyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]sulfonyl]benzoate (PubChem CID 130385846) has the molecular formula C17H14FNO5S2 and a molecular weight of 395.43 g/mol. Its IUPAC name is methyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]sulfonyl]benzoate
PubChem CID130385846
Molecular FormulaC17H14FNO5S2
Molecular Weight395.43 g/mol
Exact Mass395.03
IUPAC Namemethyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2C(=O)CSC2c2ccc(F)cc2)cc1
InChIInChI=1S/C17H14FNO5S2/c1-24-17(21)12-4-8-14(9-5-12)26(22,23)19-15(20)10-25-16(19)11-2-6-13(18)7-3-11/h2-9,16H,10H2,1H3
InChIKeyJHOWZKOWOFZJPQ-UHFFFAOYSA-N
XLogP2.58
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]sulfonyl]benzoate 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

Methyl 4-(isoindolin-2-ylsulfonyl)benzoate
CID 4916052
(1,1,3-Trioxo-1,2-benzothiazol-2-yl)methyl 2,6-difluorobenzoate
CID 10338134
Methyl 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoate
CID 3394424
methyl 4-[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]benzoate
CID 802617
4-(3-{[(4-Fluorophenyl)sulfonyl]amino}-4-oxo-1,3-thiazolidin-2-yl)benzoic acid
CID 4465996
(4-(((4-Fluorobenzyl)oxy)methyl)piperidin-1-yl)(4-(pyrrolidin-1-ylsulfonyl)phenyl)methanone
CID 71784883
methyl 4-(N-((1-(2-fluorobenzoyl)piperidin-4-yl)methyl)sulfamoyl)benzoate
CID 71796819
Methyl 4-((2-(4-(trifluoromethyl)phenyl)thiazolidin-3-yl)sulfonyl)benzoate
CID 86264766
Methyl 4-(2-(3-fluorophenyl)thiazolidine-3-carbonyl)benzoate
CID 86264776
Methyl 4-{[3-(4-fluorobenzyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}benzoate
CID 1231245
Methyl 4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate
CID 71808954
methyl 4-(((1R,5S)-3-(phenylsulfonyl)-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl)benzoate
CID 71808995

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]sulfonyl]benzoate?
The IUPAC name of methyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]sulfonyl]benzoate (CID 130385846) is methyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]sulfonyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]sulfonyl]benzoate?
The canonical SMILES for methyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]sulfonyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N2C(=O)CSC2c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]sulfonyl]benzoate?
The InChIKey is JHOWZKOWOFZJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO5S2/c1-24-17(21)12-4-8-14(9-5-12)26(22,23)19-15(20)10-25-16(19)11-2-6-13(18)7-3-11/h2-9,16H,10H2,1H3.
What are the key properties of methyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]sulfonyl]benzoate?
methyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]sulfonyl]benzoate has a molecular weight of 395.43 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-3-yl]sulfonyl]benzoate is sourced from PubChem (CID 130385846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).