4-[[(5R)-5-(2,4-dioxo-1,3-thiazolidin-5-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile

C21H15F3N2O3S — CID 11553786

IUPAC4-[[(5R)-5-(2,4-dioxo-1,3-thiazolidin-5-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc3c(c2)CCC[C@H]3C2SC(=O)NC2=O)c(C(F)(F)F)c1
InChIInChI=1S/C21H15F3N2O3S/c22-21(23,24)16-8-11(10-25)4-7-17(16)29-13-5-6-14-12(9-13)2-1-3-15(14)18-19(27)26-20(28)30-18/h4-9,15,18H,1-3H2,(H,26,27,28)/t15-,18?/m1/s1
InChIKeyRBGOUDONTFKLIY-NNJIEVJOSA-N
MW432.42 g/mol
LogP5.14
Rot. Bonds3

About 4-[[(5R)-5-(2,4-dioxo-1,3-thiazolidin-5-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile

4-[[(5R)-5-(2,4-dioxo-1,3-thiazolidin-5-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 11553786) has the molecular formula C21H15F3N2O3S and a molecular weight of 432.42 g/mol. Its IUPAC name is 4-[[(5R)-5-(2,4-dioxo-1,3-thiazolidin-5-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[(5R)-5-(2,4-dioxo-1,3-thiazolidin-5-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile
PubChem CID11553786
Molecular FormulaC21H15F3N2O3S
Molecular Weight432.42 g/mol
Exact Mass432.08
IUPAC Name4-[[(5R)-5-(2,4-dioxo-1,3-thiazolidin-5-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ccc3c(c2)CCC[C@H]3C2SC(=O)NC2=O)c(C(F)(F)F)c1
InChIInChI=1S/C21H15F3N2O3S/c22-21(23,24)16-8-11(10-25)4-7-17(16)29-13-5-6-14-12(9-13)2-1-3-15(14)18-19(27)26-20(28)30-18/h4-9,15,18H,1-3H2,(H,26,27,28)/t15-,18?/m1/s1
InChIKeyRBGOUDONTFKLIY-NNJIEVJOSA-N
XLogP5.14
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.42
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5R)-5-(2,4-dioxo-1,3-thiazolidin-5-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[(5R)-5-(2,4-dioxo-1,3-thiazolidin-5-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile (CID 11553786) is 4-[[(5R)-5-(2,4-dioxo-1,3-thiazolidin-5-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[(5R)-5-(2,4-dioxo-1,3-thiazolidin-5-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[(5R)-5-(2,4-dioxo-1,3-thiazolidin-5-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(Oc2ccc3c(c2)CCC[C@H]3C2SC(=O)NC2=O)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[(5R)-5-(2,4-dioxo-1,3-thiazolidin-5-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is RBGOUDONTFKLIY-NNJIEVJOSA-N. The full InChI is InChI=1S/C21H15F3N2O3S/c22-21(23,24)16-8-11(10-25)4-7-17(16)29-13-5-6-14-12(9-13)2-1-3-15(14)18-19(27)26-20(28)30-18/h4-9,15,18H,1-3H2,(H,26,27,28)/t15-,18?/m1/s1.
What are the key properties of 4-[[(5R)-5-(2,4-dioxo-1,3-thiazolidin-5-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile?
4-[[(5R)-5-(2,4-dioxo-1,3-thiazolidin-5-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 432.42 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5R)-5-(2,4-dioxo-1,3-thiazolidin-5-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11553786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).