5-[[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione

C31H31NO3S — CID 58765624

IUPAC5-[[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(-c2ccc3cc(CC4SC(=O)NC4=O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H31NO3S/c1-35-27-7-6-25(14-26(27)31-15-19-8-20(16-31)10-21(9-19)17-31)24-5-4-22-11-18(2-3-23(22)13-24)12-28-29(33)32-30(34)36-28/h2-7,11,13-14,19-21,28H,8-10,12,15-17H2,1H3,(H,32,33,34)
InChIKeyHJKJODWFCZHAMW-UHFFFAOYSA-N
MW497.66 g/mol
LogP6.88
Rot. Bonds5

About 5-[[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione

5-[[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 58765624) has the molecular formula C31H31NO3S and a molecular weight of 497.66 g/mol. Its IUPAC name is 5-[[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID58765624
Molecular FormulaC31H31NO3S
Molecular Weight497.66 g/mol
Exact Mass497.20
IUPAC Name5-[[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(-c2ccc3cc(CC4SC(=O)NC4=O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H31NO3S/c1-35-27-7-6-25(14-26(27)31-15-19-8-20(16-31)10-21(9-19)17-31)24-5-4-22-11-18(2-3-23(22)13-24)12-28-29(33)32-30(34)36-28/h2-7,11,13-14,19-21,28H,8-10,12,15-17H2,1H3,(H,32,33,34)
InChIKeyHJKJODWFCZHAMW-UHFFFAOYSA-N
XLogP6.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 58765624) is 5-[[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione is COc1ccc(-c2ccc3cc(CC4SC(=O)NC4=O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 5-[[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is HJKJODWFCZHAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO3S/c1-35-27-7-6-25(14-26(27)31-15-19-8-20(16-31)10-21(9-19)17-31)24-5-4-22-11-18(2-3-23(22)13-24)12-28-29(33)32-30(34)36-28/h2-7,11,13-14,19-21,28H,8-10,12,15-17H2,1H3,(H,32,33,34).
What are the key properties of 5-[[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 497.66 g/mol, XLogP of 6.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58765624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).