[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate;hydrochloride

C19H18ClF3N2O6S2 — CID 53354029

IUPAC[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate;hydrochloride
SMILESCl.NS(=O)(=O)OC(COc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N2O6S2.ClH/c20-19(21,22)13-5-3-12(4-6-13)15(30-32(23,27)28)10-29-14-7-1-11(2-8-14)9-16-17(25)24-18(26)31-16;/h1-8,15-16H,9-10H2,(H2,23,27,28)(H,24,25,26);1H
InChIKeySVSMFIVCWLAJRH-UHFFFAOYSA-N
MW526.94 g/mol
LogP3.36
Rot. Bonds8

About [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate;hydrochloride

[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate;hydrochloride (PubChem CID 53354029) has the molecular formula C19H18ClF3N2O6S2 and a molecular weight of 526.94 g/mol. Its IUPAC name is [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate;hydrochloride.

Molecular Properties

Compound Name[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate;hydrochloride
PubChem CID53354029
Molecular FormulaC19H18ClF3N2O6S2
Molecular Weight526.94 g/mol
Exact Mass526.02
IUPAC Name[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate;hydrochloride
SMILESCl.NS(=O)(=O)OC(COc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F3N2O6S2.ClH/c20-19(21,22)13-5-3-12(4-6-13)15(30-32(23,27)28)10-29-14-7-1-11(2-8-14)9-16-17(25)24-18(26)31-16;/h1-8,15-16H,9-10H2,(H2,23,27,28)(H,24,25,26);1H
InChIKeySVSMFIVCWLAJRH-UHFFFAOYSA-N
XLogP3.36
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.94
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate
CID 123732132
5-[[4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 139710435
[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] formate
CID 88928818
[(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate;hydrochloride
CID 53354230
[(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate
CID 46911143
5-[[4-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;sulfuric acid
CID 53354542
5-[[4-[1-[tert-butyl(dimethyl)silyl]oxy-2-phenoxyethyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 14459973
5-[[4-[[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 22416575
5-[[4-[(2R)-2-amino-4-methylpentoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 86748815
[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethoxy)phenyl]ethoxy]methyl diethyl phosphate;sulfuric acid
CID 53353743
[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(4-methylphenyl)ethoxy]methyl hexanoate
CID 46911354
[2-[4-(2-but-2-en-2-ylsulfanyl-3-oxobutyl)phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate
CID 123151096

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate;hydrochloride?
The IUPAC name of [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate;hydrochloride (CID 53354029) is [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate;hydrochloride.
What is the SMILES notation for [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate;hydrochloride?
The canonical SMILES for [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate;hydrochloride is Cl.NS(=O)(=O)OC(COc1ccc(CC2SC(=O)NC2=O)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate;hydrochloride?
The InChIKey is SVSMFIVCWLAJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O6S2.ClH/c20-19(21,22)13-5-3-12(4-6-13)15(30-32(23,27)28)10-29-14-7-1-11(2-8-14)9-16-17(25)24-18(26)31-16;/h1-8,15-16H,9-10H2,(H2,23,27,28)(H,24,25,26);1H.
What are the key properties of [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate;hydrochloride?
[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate;hydrochloride has a molecular weight of 526.94 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate;hydrochloride is sourced from PubChem (CID 53354029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).