[2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate

C19H19F3N2O6S2 — CID 123732132

IUPAC[2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate
SMILESNS(=O)(=O)OC(COc1ccc(CC2SC(O)NC2=O)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H19F3N2O6S2/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/h1-8,15-16,18,26H,9-10H2,(H,24,25)(H2,23,27,28)
InChIKeyJJIOOOLXLVNDOT-UHFFFAOYSA-N
MW492.50 g/mol
LogP2.10
Rot. Bonds8

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

[2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate (PubChem CID 123732132) has the molecular formula C19H19F3N2O6S2 and a molecular weight of 492.50 g/mol. Its IUPAC name is [2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate.

Molecular Properties

Compound Name[2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate
PubChem CID123732132
Molecular FormulaC19H19F3N2O6S2
Molecular Weight492.50 g/mol
Exact Mass492.06
IUPAC Name[2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate
SMILESNS(=O)(=O)OC(COc1ccc(CC2SC(O)NC2=O)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H19F3N2O6S2/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/h1-8,15-16,18,26H,9-10H2,(H,24,25)(H2,23,27,28)
InChIKeyJJIOOOLXLVNDOT-UHFFFAOYSA-N
XLogP2.10
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate;hydrochloride
CID 53354029
[2-[4-(2-but-2-en-2-ylsulfanyl-3-oxobutyl)phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate
CID 123151096
[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethoxy]methyl cyclopropanecarboxylate
CID 89297169
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
[(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate
CID 46911143
[(1R)-1-(6-ethyl-1-methyl-2H-pyridin-3-yl)-2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl] hexanoate
CID 144646118
[(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate;hydrochloride
CID 53354230
5-[[4-[2-(3-chlorophenyl)-2-oxoethoxy]phenyl]methyl]-2-hydroxy-1,3-thiazolidin-4-one
CID 123713366
[2-[4-[(4-hydroxy-2-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate
CID 123741120
5-[[4-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;sulfuric acid
CID 53354542
1-(thian-4-yl)-2-[4-(trifluoromethyl)phenoxy]ethanamine
CID 117238883

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate?
The IUPAC name of [2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate (CID 123732132) is [2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate.
What is the SMILES notation for [2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate?
The canonical SMILES for [2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate is NS(=O)(=O)OC(COc1ccc(CC2SC(O)NC2=O)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate?
The InChIKey is JJIOOOLXLVNDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O6S2/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/h1-8,15-16,18,26H,9-10H2,(H,24,25)(H2,23,27,28).
What are the key properties of [2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate?
[2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate has a molecular weight of 492.50 g/mol, XLogP of 2.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2-hydroxy-4-oxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethyl)phenyl]ethyl] sulfamate is sourced from PubChem (CID 123732132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).