5-[[3-[[[(1S)-1-naphthalen-1-ylethyl]amino]-phenylmethyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C29H26N2O2S — CID 139837865

IUPAC5-[[3-[[[(1S)-1-naphthalen-1-ylethyl]amino]-phenylmethyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESC[C@H](NC(c1ccccc1)c1cccc(CC2SC(=O)NC2=O)c1)c1cccc2ccccc12
InChIInChI=1S/C29H26N2O2S/c1-19(24-16-8-13-21-10-5-6-15-25(21)24)30-27(22-11-3-2-4-12-22)23-14-7-9-20(17-23)18-26-28(32)31-29(33)34-26/h2-17,19,26-27,30H,18H2,1H3,(H,31,32,33)/t19-,26?,27?/m0/s1
InChIKeyFIXYENRWBNMFRS-NVJGINGZSA-N
MW466.61 g/mol
LogP6.17
Rot. Bonds7

About 5-[[3-[[[(1S)-1-naphthalen-1-ylethyl]amino]-phenylmethyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[3-[[[(1S)-1-naphthalen-1-ylethyl]amino]-phenylmethyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 139837865) has the molecular formula C29H26N2O2S and a molecular weight of 466.61 g/mol. Its IUPAC name is 5-[[3-[[[(1S)-1-naphthalen-1-ylethyl]amino]-phenylmethyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-[[[(1S)-1-naphthalen-1-ylethyl]amino]-phenylmethyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID139837865
Molecular FormulaC29H26N2O2S
Molecular Weight466.61 g/mol
Exact Mass466.17
IUPAC Name5-[[3-[[[(1S)-1-naphthalen-1-ylethyl]amino]-phenylmethyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESC[C@H](NC(c1ccccc1)c1cccc(CC2SC(=O)NC2=O)c1)c1cccc2ccccc12
InChIInChI=1S/C29H26N2O2S/c1-19(24-16-8-13-21-10-5-6-15-25(21)24)30-27(22-11-3-2-4-12-22)23-14-7-9-20(17-23)18-26-28(32)31-29(33)34-26/h2-17,19,26-27,30H,18H2,1H3,(H,31,32,33)/t19-,26?,27?/m0/s1
InChIKeyFIXYENRWBNMFRS-NVJGINGZSA-N
XLogP6.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 56.17
H-Bond Donors ≤ 52
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-[[3-[[[(1S)-1-naphthalen-1-ylethyl]amino]-phenylmethyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[3-[[[(1S)-1-naphthalen-1-ylethyl]amino]-phenylmethyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 139837865) is 5-[[3-[[[(1S)-1-naphthalen-1-ylethyl]amino]-phenylmethyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[3-[[[(1S)-1-naphthalen-1-ylethyl]amino]-phenylmethyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[3-[[[(1S)-1-naphthalen-1-ylethyl]amino]-phenylmethyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is C[C@H](NC(c1ccccc1)c1cccc(CC2SC(=O)NC2=O)c1)c1cccc2ccccc12.
What is the InChIKey of 5-[[3-[[[(1S)-1-naphthalen-1-ylethyl]amino]-phenylmethyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is FIXYENRWBNMFRS-NVJGINGZSA-N. The full InChI is InChI=1S/C29H26N2O2S/c1-19(24-16-8-13-21-10-5-6-15-25(21)24)30-27(22-11-3-2-4-12-22)23-14-7-9-20(17-23)18-26-28(32)31-29(33)34-26/h2-17,19,26-27,30H,18H2,1H3,(H,31,32,33)/t19-,26?,27?/m0/s1.
What are the key properties of 5-[[3-[[[(1S)-1-naphthalen-1-ylethyl]amino]-phenylmethyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[3-[[[(1S)-1-naphthalen-1-ylethyl]amino]-phenylmethyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 466.61 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[[[(1S)-1-naphthalen-1-ylethyl]amino]-phenylmethyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 139837865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).