5-[(1R)-5-[2-chloro-5-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one

C20H15ClF3NO3S — CID 91331964

IUPAC5-[(1R)-5-[2-chloro-5-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one
SMILESCc1cc(Oc2ccc3c(c2)CC[C@H]3c2sc(=O)[nH]c2O)c(Cl)cc1C(F)(F)F
InChIInChI=1S/C20H15ClF3NO3S/c1-9-6-16(15(21)8-14(9)20(22,23)24)28-11-3-5-12-10(7-11)2-4-13(12)17-18(26)25-19(27)29-17/h3,5-8,13,26H,2,4H2,1H3,(H,25,27)/t13-/m1/s1
InChIKeyLIWKDHXGBLDQNK-CYBMUJFWSA-N
MW441.86 g/mol
LogP5.99
Rot. Bonds3

About 5-[(1R)-5-[2-chloro-5-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one

5-[(1R)-5-[2-chloro-5-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one (PubChem CID 91331964) has the molecular formula C20H15ClF3NO3S and a molecular weight of 441.86 g/mol. Its IUPAC name is 5-[(1R)-5-[2-chloro-5-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[(1R)-5-[2-chloro-5-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one
PubChem CID91331964
Molecular FormulaC20H15ClF3NO3S
Molecular Weight441.86 g/mol
Exact Mass441.04
IUPAC Name5-[(1R)-5-[2-chloro-5-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one
SMILESCc1cc(Oc2ccc3c(c2)CC[C@H]3c2sc(=O)[nH]c2O)c(Cl)cc1C(F)(F)F
InChIInChI=1S/C20H15ClF3NO3S/c1-9-6-16(15(21)8-14(9)20(22,23)24)28-11-3-5-12-10(7-11)2-4-13(12)17-18(26)25-19(27)29-17/h3,5-8,13,26H,2,4H2,1H3,(H,25,27)/t13-/m1/s1
InChIKeyLIWKDHXGBLDQNK-CYBMUJFWSA-N
XLogP5.99
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.86
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1R)-5-[2-chloro-4-(1,2,2,2-tetrafluoroethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 91559859
4-hydroxy-5-[(1R)-5-[2-(trifluoromethoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]-3H-1,3-thiazol-2-one
CID 91477940
5-[(1R)-5-[2-(aminomethyl)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 91141545
4-hydroxy-5-[(1R)-6-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one
CID 90831179
5-[5-[1-(3,5-difluorophenyl)piperidin-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 90941379
(5S)-5-[(1R)-6-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-2,4-dione
CID 58005332
5-[[(1R)-1-(4-hydroxy-2-oxo-3H-1,3-oxazol-5-yl)-2,3-dihydro-1H-inden-5-yl]oxy]-2-(trifluoromethyl)benzonitrile
CID 91207413
4-hydroxy-5-[(4R)-7-(4-isocyanonaphthalen-1-yl)oxy-3,4-dihydro-2H-chromen-4-yl]-3H-1,3-thiazol-2-one
CID 91586243
2-[(1S)-5-[2-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24985892
(5S)-5-[(1R)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-oxazolidine-2,4-dione
CID 58005316
1-chloro-2-methoxy-4-methyl-5-(trifluoromethyl)benzene
CID 116964823
5-[(1R)-5-[2-chloro-4-[(dimethylamino)methyl]phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
CID 11596862

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-5-[2-chloro-5-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one?
The IUPAC name of 5-[(1R)-5-[2-chloro-5-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one (CID 91331964) is 5-[(1R)-5-[2-chloro-5-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one.
What is the SMILES notation for 5-[(1R)-5-[2-chloro-5-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one?
The canonical SMILES for 5-[(1R)-5-[2-chloro-5-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one is Cc1cc(Oc2ccc3c(c2)CC[C@H]3c2sc(=O)[nH]c2O)c(Cl)cc1C(F)(F)F.
What is the InChIKey of 5-[(1R)-5-[2-chloro-5-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one?
The InChIKey is LIWKDHXGBLDQNK-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H15ClF3NO3S/c1-9-6-16(15(21)8-14(9)20(22,23)24)28-11-3-5-12-10(7-11)2-4-13(12)17-18(26)25-19(27)29-17/h3,5-8,13,26H,2,4H2,1H3,(H,25,27)/t13-/m1/s1.
What are the key properties of 5-[(1R)-5-[2-chloro-5-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one?
5-[(1R)-5-[2-chloro-5-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one has a molecular weight of 441.86 g/mol, XLogP of 5.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-5-[2-chloro-5-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one is sourced from PubChem (CID 91331964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).