4-hydroxy-5-[(4R)-7-(4-isocyanonaphthalen-1-yl)oxy-3,4-dihydro-2H-chromen-4-yl]-3H-1,3-thiazol-2-one

C23H16N2O4S — CID 91586243

IUPAC4-hydroxy-5-[(4R)-7-(4-isocyanonaphthalen-1-yl)oxy-3,4-dihydro-2H-chromen-4-yl]-3H-1,3-thiazol-2-one
SMILES[C-]#[N+]c1ccc(Oc2ccc3c(c2)OCC[C@H]3c2sc(=O)[nH]c2O)c2ccccc12
InChIInChI=1S/C23H16N2O4S/c1-24-18-8-9-19(15-5-3-2-4-14(15)18)29-13-6-7-16-17(10-11-28-20(16)12-13)21-22(26)25-23(27)30-21/h2-9,12,17,26H,10-11H2,(H,25,27)/t17-/m1/s1
InChIKeyMYDFKOKKHSGJBS-QGZVFWFLSA-N
MW416.46 g/mol
LogP5.55
Rot. Bonds3

About 4-hydroxy-5-[(4R)-7-(4-isocyanonaphthalen-1-yl)oxy-3,4-dihydro-2H-chromen-4-yl]-3H-1,3-thiazol-2-one

4-hydroxy-5-[(4R)-7-(4-isocyanonaphthalen-1-yl)oxy-3,4-dihydro-2H-chromen-4-yl]-3H-1,3-thiazol-2-one (PubChem CID 91586243) has the molecular formula C23H16N2O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is 4-hydroxy-5-[(4R)-7-(4-isocyanonaphthalen-1-yl)oxy-3,4-dihydro-2H-chromen-4-yl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-5-[(4R)-7-(4-isocyanonaphthalen-1-yl)oxy-3,4-dihydro-2H-chromen-4-yl]-3H-1,3-thiazol-2-one
PubChem CID91586243
Molecular FormulaC23H16N2O4S
Molecular Weight416.46 g/mol
Exact Mass416.08
IUPAC Name4-hydroxy-5-[(4R)-7-(4-isocyanonaphthalen-1-yl)oxy-3,4-dihydro-2H-chromen-4-yl]-3H-1,3-thiazol-2-one
SMILES[C-]#[N+]c1ccc(Oc2ccc3c(c2)OCC[C@H]3c2sc(=O)[nH]c2O)c2ccccc12
InChIInChI=1S/C23H16N2O4S/c1-24-18-8-9-19(15-5-3-2-4-14(15)18)29-13-6-7-16-17(10-11-28-20(16)12-13)21-22(26)25-23(27)30-21/h2-9,12,17,26H,10-11H2,(H,25,27)/t17-/m1/s1
InChIKeyMYDFKOKKHSGJBS-QGZVFWFLSA-N
XLogP5.55
TPSA75.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.46
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[(4R)-7-(4-isocyanonaphthalen-1-yl)oxy-3,4-dihydro-2H-chromen-4-yl]-3H-1,3-thiazol-2-one?
The IUPAC name of 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) is 4-hydroxy-5-[(4R)-7-(4-isocyanonaphthalen-1-yl)oxy-3,4-dihydro-2H-chromen-4-yl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-hydroxy-5-[(4R)-7-(4-isocyanonaphthalen-1-yl)oxy-3,4-dihydro-2H-chromen-4-yl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-hydroxy-5-[(4R)-7-(4-isocyanonaphthalen-1-yl)oxy-3,4-dihydro-2H-chromen-4-yl]-3H-1,3-thiazol-2-one is [C-]#[N+]c1ccc(Oc2ccc3c(c2)OCC[C@H]3c2sc(=O)[nH]c2O)c2ccccc12.
What is the InChIKey of 4-hydroxy-5-[(4R)-7-(4-isocyanonaphthalen-1-yl)oxy-3,4-dihydro-2H-chromen-4-yl]-3H-1,3-thiazol-2-one?
The InChIKey is MYDFKOKKHSGJBS-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H16N2O4S/c1-24-18-8-9-19(15-5-3-2-4-14(15)18)29-13-6-7-16-17(10-11-28-20(16)12-13)21-22(26)25-23(27)30-21/h2-9,12,17,26H,10-11H2,(H,25,27)/t17-/m1/s1.
What are the key properties of 4-hydroxy-5-[(4R)-7-(4-isocyanonaphthalen-1-yl)oxy-3,4-dihydro-2H-chromen-4-yl]-3H-1,3-thiazol-2-one?
4-hydroxy-5-[(4R)-7-(4-isocyanonaphthalen-1-yl)oxy-3,4-dihydro-2H-chromen-4-yl]-3H-1,3-thiazol-2-one has a molecular weight of 416.46 g/mol, XLogP of 5.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[(4R)-7-(4-isocyanonaphthalen-1-yl)oxy-3,4-dihydro-2H-chromen-4-yl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 91586243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).