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

C24H18N2O3S — CID 58005309

IUPAC5-[(1R)-6-(4-isocyanonaphthalen-1-yl)oxy-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)c2ccccc12
InChIInChI=1S/C24H18N2O3S/c1-25-20-11-12-21(18-7-3-2-6-17(18)20)29-15-9-10-16-14(13-15)5-4-8-19(16)22-23(27)26-24(28)30-22/h2-3,6-7,9-13,19,22H,4-5,8H2,(H,26,27,28)/t19-,22?/m1/s1
InChIKeyVSZGLLYGRACVFB-LCQOSCCDSA-N
MW414.49 g/mol
LogP5.95
Rot. Bonds3

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

5-[(1R)-6-(4-isocyanonaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 58005309) has the molecular formula C24H18N2O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 5-[(1R)-6-(4-isocyanonaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(1R)-6-(4-isocyanonaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione
PubChem CID58005309
Molecular FormulaC24H18N2O3S
Molecular Weight414.49 g/mol
Exact Mass414.10
IUPAC Name5-[(1R)-6-(4-isocyanonaphthalen-1-yl)oxy-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)c2ccccc12
InChIInChI=1S/C24H18N2O3S/c1-25-20-11-12-21(18-7-3-2-6-17(18)20)29-15-9-10-16-14(13-15)5-4-8-19(16)22-23(27)26-24(28)30-22/h2-3,6-7,9-13,19,22H,4-5,8H2,(H,26,27,28)/t19-,22?/m1/s1
InChIKeyVSZGLLYGRACVFB-LCQOSCCDSA-N
XLogP5.95
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 55.95
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-(4-isocyanonaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(1R)-6-(4-isocyanonaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione (CID 58005309) is 5-[(1R)-6-(4-isocyanonaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(1R)-6-(4-isocyanonaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(1R)-6-(4-isocyanonaphthalen-1-yl)oxy-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)c2ccccc12.
What is the InChIKey of 5-[(1R)-6-(4-isocyanonaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is VSZGLLYGRACVFB-LCQOSCCDSA-N. The full InChI is InChI=1S/C24H18N2O3S/c1-25-20-11-12-21(18-7-3-2-6-17(18)20)29-15-9-10-16-14(13-15)5-4-8-19(16)22-23(27)26-24(28)30-22/h2-3,6-7,9-13,19,22H,4-5,8H2,(H,26,27,28)/t19-,22?/m1/s1.
What are the key properties of 5-[(1R)-6-(4-isocyanonaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione?
5-[(1R)-6-(4-isocyanonaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 414.49 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-6-(4-isocyanonaphthalen-1-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58005309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).