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

C25H18N2O4S — CID 46852718

IUPAC4-[[(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
SMILESN#Cc1ccc(Oc2ccc3c(c2)OC2CC(C2)[C@H]3C2SC(=O)NC2=O)c2ccccc12
InChIInChI=1S/C25H18N2O4S/c26-12-13-5-8-20(18-4-2-1-3-17(13)18)30-15-6-7-19-21(11-15)31-16-9-14(10-16)22(19)23-24(28)27-25(29)32-23/h1-8,11,14,16,22-23H,9-10H2,(H,27,28,29)/t14?,16?,22-,23?/m1/s1
InChIKeySBASNAFFGKECCW-WKKOTSFQSA-N
MW442.50 g/mol
LogP5.11
Rot. Bonds3

About 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

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 (PubChem CID 46852718) has the molecular formula C25H18N2O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID46852718
Molecular FormulaC25H18N2O4S
Molecular Weight442.50 g/mol
Exact Mass442.10
IUPAC Name4-[[(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
SMILESN#Cc1ccc(Oc2ccc3c(c2)OC2CC(C2)[C@H]3C2SC(=O)NC2=O)c2ccccc12
InChIInChI=1S/C25H18N2O4S/c26-12-13-5-8-20(18-4-2-1-3-17(13)18)30-15-6-7-19-21(11-15)31-16-9-14(10-16)22(19)23-24(28)27-25(29)32-23/h1-8,11,14,16,22-23H,9-10H2,(H,27,28,29)/t14?,16?,22-,23?/m1/s1
InChIKeySBASNAFFGKECCW-WKKOTSFQSA-N
XLogP5.11
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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]naphthalene-1-carbonitrile
CID 11604078
4-[[(3S)-3-(2,4-dioxo-1,3-thiazolidin-5-yl)-2,3-dihydro-1-benzofuran-6-yl]oxy]-3-methylbenzonitrile
CID 11610295
4-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3-methylbenzonitrile
CID 11545378
4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]naphthalen-1-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 75607234
5-(3,4-dicyanophenoxy)naphthalene-1-sulfonic acid
CID 86233834
4-[3-(2-adamantyl)-4-(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 174799936
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-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]benzene-1,2-dicarbonitrile
CID 51051232
5-[(1R)-5-(4-methylphthalazin-1-yl)oxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
CID 58034264
4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile
CID 73048328
5-[(1R)-5-[2-chloro-4-[(dimethylamino)methyl]phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
CID 11596862
2-bromo-4-naphthalen-1-yloxybenzonitrile
CID 107276928

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(Oc2ccc3c(c2)OC2CC(C2)[C@H]3C2SC(=O)NC2=O)c2ccccc12.
What is the InChIKey of 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?
The InChIKey is SBASNAFFGKECCW-WKKOTSFQSA-N. The full InChI is InChI=1S/C25H18N2O4S/c26-12-13-5-8-20(18-4-2-1-3-17(13)18)30-15-6-7-19-21(11-15)31-16-9-14(10-16)22(19)23-24(28)27-25(29)32-23/h1-8,11,14,16,22-23H,9-10H2,(H,27,28,29)/t14?,16?,22-,23?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 442.50 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46852718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).