4-hydroxy-5-[(1R)-6-[2-methyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one

C21H18F3NO3S — CID 90807055

IUPAC4-hydroxy-5-[(1R)-6-[2-methyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one
SMILESCc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)CCC[C@H]2c1sc(=O)[nH]c1O
InChIInChI=1S/C21H18F3NO3S/c1-11-9-13(21(22,23)24)5-8-17(11)28-14-6-7-15-12(10-14)3-2-4-16(15)18-19(26)25-20(27)29-18/h5-10,16,26H,2-4H2,1H3,(H,25,27)/t16-/m1/s1
InChIKeyHHVSSJVRSCHPBE-MRXNPFEDSA-N
MW421.44 g/mol
LogP5.73
Rot. Bonds3

About 4-hydroxy-5-[(1R)-6-[2-methyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one

4-hydroxy-5-[(1R)-6-[2-methyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one (PubChem CID 90807055) has the molecular formula C21H18F3NO3S and a molecular weight of 421.44 g/mol. Its IUPAC name is 4-hydroxy-5-[(1R)-6-[2-methyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-5-[(1R)-6-[2-methyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one
PubChem CID90807055
Molecular FormulaC21H18F3NO3S
Molecular Weight421.44 g/mol
Exact Mass421.10
IUPAC Name4-hydroxy-5-[(1R)-6-[2-methyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one
SMILESCc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)CCC[C@H]2c1sc(=O)[nH]c1O
InChIInChI=1S/C21H18F3NO3S/c1-11-9-13(21(22,23)24)5-8-17(11)28-14-6-7-15-12(10-14)3-2-4-16(15)18-19(26)25-20(27)29-18/h5-10,16,26H,2-4H2,1H3,(H,25,27)/t16-/m1/s1
InChIKeyHHVSSJVRSCHPBE-MRXNPFEDSA-N
XLogP5.73
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.44
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[(1R)-6-[2-methyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-hydroxy-5-[(1R)-6-[2-methyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one (CID 90807055) is 4-hydroxy-5-[(1R)-6-[2-methyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-hydroxy-5-[(1R)-6-[2-methyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-hydroxy-5-[(1R)-6-[2-methyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one is Cc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)CCC[C@H]2c1sc(=O)[nH]c1O.
What is the InChIKey of 4-hydroxy-5-[(1R)-6-[2-methyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one?
The InChIKey is HHVSSJVRSCHPBE-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H18F3NO3S/c1-11-9-13(21(22,23)24)5-8-17(11)28-14-6-7-15-12(10-14)3-2-4-16(15)18-19(26)25-20(27)29-18/h5-10,16,26H,2-4H2,1H3,(H,25,27)/t16-/m1/s1.
What are the key properties of 4-hydroxy-5-[(1R)-6-[2-methyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one?
4-hydroxy-5-[(1R)-6-[2-methyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one has a molecular weight of 421.44 g/mol, XLogP of 5.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[(1R)-6-[2-methyl-4-(trifluoromethyl)phenoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 90807055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).