4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]naphthalene-1-carbonitrile

C23H16N2O4S — CID 11604078

IUPAC4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(Oc2ccc3c(c2)OCC[C@H]3C2SC(=O)NC2=O)c2ccccc12
InChIInChI=1S/C23H16N2O4S/c24-12-13-5-8-19(16-4-2-1-3-15(13)16)29-14-6-7-17-18(9-10-28-20(17)11-14)21-22(26)25-23(27)30-21/h1-8,11,18,21H,9-10H2,(H,25,26,27)/t18-,21?/m1/s1
InChIKeyDKKLMGAFTYAGNU-ITUIMRKVSA-N
MW416.46 g/mol
LogP4.72
Rot. Bonds3

About 4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]naphthalene-1-carbonitrile

4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]naphthalene-1-carbonitrile (PubChem CID 11604078) has the molecular formula C23H16N2O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is 4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]naphthalene-1-carbonitrile
PubChem CID11604078
Molecular FormulaC23H16N2O4S
Molecular Weight416.46 g/mol
Exact Mass416.08
IUPAC Name4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(Oc2ccc3c(c2)OCC[C@H]3C2SC(=O)NC2=O)c2ccccc12
InChIInChI=1S/C23H16N2O4S/c24-12-13-5-8-19(16-4-2-1-3-15(13)16)29-14-6-7-17-18(9-10-28-20(17)11-14)21-22(26)25-23(27)30-21/h1-8,11,18,21H,9-10H2,(H,25,26,27)/t18-,21?/m1/s1
InChIKeyDKKLMGAFTYAGNU-ITUIMRKVSA-N
XLogP4.72
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3-methylbenzonitrile
CID 11545378
4-[[(9R)-9-(2,4-dioxo-1,3-thiazolidin-5-yl)-2-oxatricyclo[8.1.1.03,8]dodeca-3(8),4,6-trien-5-yl]oxy]naphthalene-1-carbonitrile
CID 46852718
4-[[(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-3-methylbenzonitrile
CID 11610295
5-[(4R)-7-[2,5-dimethyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione;5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]thiolane-2,4-dione
CID 160816561
5-[(1R)-5-(4-methylphthalazin-1-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
CID 58034264
5-[(1R)-5-[2-chloro-4-[(dimethylamino)methyl]phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
CID 11596862
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
5-[(1R)-5-(7-chloroquinolin-4-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
CID 24955535
4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 75607234
5-[(4R)-7-[2-methyl-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-oxazolidine-2,4-dione
CID 11718420
5-[(4R)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-oxazolidine-2,4-dione
CID 11704611
5-[(1R)-5-[4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
CID 58005292

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]naphthalene-1-carbonitrile?
The IUPAC name of 4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]naphthalene-1-carbonitrile (CID 11604078) is 4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]naphthalene-1-carbonitrile is N#Cc1ccc(Oc2ccc3c(c2)OCC[C@H]3C2SC(=O)NC2=O)c2ccccc12.
What is the InChIKey of 4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]naphthalene-1-carbonitrile?
The InChIKey is DKKLMGAFTYAGNU-ITUIMRKVSA-N. The full InChI is InChI=1S/C23H16N2O4S/c24-12-13-5-8-19(16-4-2-1-3-15(13)16)29-14-6-7-17-18(9-10-28-20(17)11-14)21-22(26)25-23(27)30-21/h1-8,11,18,21H,9-10H2,(H,25,26,27)/t18-,21?/m1/s1.
What are the key properties of 4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]naphthalene-1-carbonitrile?
4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]naphthalene-1-carbonitrile has a molecular weight of 416.46 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]naphthalene-1-carbonitrile is sourced from PubChem (CID 11604078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).