5-[(1R)-6-(2-bromo-4-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione

C20H15BrN2O3S — CID 58005447

IUPAC5-[(1R)-6-(2-bromo-4-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione
SMILES[C-]#[N+]c1ccc(Oc2ccc3c(c2)CCC[C@H]3C2SC(=O)NC2=O)c(Br)c1
InChIInChI=1S/C20H15BrN2O3S/c1-22-12-5-8-17(16(21)10-12)26-13-6-7-14-11(9-13)3-2-4-15(14)18-19(24)23-20(25)27-18/h5-10,15,18H,2-4H2,(H,23,24,25)/t15-,18?/m1/s1
InChIKeyHJOSGGJQTOMPIH-NNJIEVJOSA-N
MW443.32 g/mol
LogP5.56
Rot. Bonds3

About 5-[(1R)-6-(2-bromo-4-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione

5-[(1R)-6-(2-bromo-4-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 58005447) has the molecular formula C20H15BrN2O3S and a molecular weight of 443.32 g/mol. Its IUPAC name is 5-[(1R)-6-(2-bromo-4-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(1R)-6-(2-bromo-4-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione
PubChem CID58005447
Molecular FormulaC20H15BrN2O3S
Molecular Weight443.32 g/mol
Exact Mass442.00
IUPAC Name5-[(1R)-6-(2-bromo-4-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione
SMILES[C-]#[N+]c1ccc(Oc2ccc3c(c2)CCC[C@H]3C2SC(=O)NC2=O)c(Br)c1
InChIInChI=1S/C20H15BrN2O3S/c1-22-12-5-8-17(16(21)10-12)26-13-6-7-14-11(9-13)3-2-4-15(14)18-19(24)23-20(25)27-18/h5-10,15,18H,2-4H2,(H,23,24,25)/t15-,18?/m1/s1
InChIKeyHJOSGGJQTOMPIH-NNJIEVJOSA-N
XLogP5.56
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.32
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-6-(2-bromo-4-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(1R)-6-(2-bromo-4-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione (CID 58005447) is 5-[(1R)-6-(2-bromo-4-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(1R)-6-(2-bromo-4-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(1R)-6-(2-bromo-4-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione is [C-]#[N+]c1ccc(Oc2ccc3c(c2)CCC[C@H]3C2SC(=O)NC2=O)c(Br)c1.
What is the InChIKey of 5-[(1R)-6-(2-bromo-4-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is HJOSGGJQTOMPIH-NNJIEVJOSA-N. The full InChI is InChI=1S/C20H15BrN2O3S/c1-22-12-5-8-17(16(21)10-12)26-13-6-7-14-11(9-13)3-2-4-15(14)18-19(24)23-20(25)27-18/h5-10,15,18H,2-4H2,(H,23,24,25)/t15-,18?/m1/s1.
What are the key properties of 5-[(1R)-6-(2-bromo-4-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione?
5-[(1R)-6-(2-bromo-4-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 443.32 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-6-(2-bromo-4-isocyanophenoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58005447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).