5-[[3-[phenyl-[[(1S)-1-phenylethyl]amino]methyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C25H22N2O2S — CID 139837932

IUPAC5-[[3-[phenyl-[[(1S)-1-phenylethyl]amino]methyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESC[C@H](NC(c1ccccc1)c1cccc(C=C2SC(=O)NC2=O)c1)c1ccccc1
InChIInChI=1S/C25H22N2O2S/c1-17(19-10-4-2-5-11-19)26-23(20-12-6-3-7-13-20)21-14-8-9-18(15-21)16-22-24(28)27-25(29)30-22/h2-17,23,26H,1H3,(H,27,28,29)/t17-,23?/m0/s1
InChIKeyGRMDZYDOTQVQOK-NVHKAFQKSA-N
MW414.53 g/mol
LogP5.45
Rot. Bonds6

About 5-[[3-[phenyl-[[(1S)-1-phenylethyl]amino]methyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[3-[phenyl-[[(1S)-1-phenylethyl]amino]methyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 139837932) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is 5-[[3-[phenyl-[[(1S)-1-phenylethyl]amino]methyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-[phenyl-[[(1S)-1-phenylethyl]amino]methyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID139837932
Molecular FormulaC25H22N2O2S
Molecular Weight414.53 g/mol
Exact Mass414.14
IUPAC Name5-[[3-[phenyl-[[(1S)-1-phenylethyl]amino]methyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESC[C@H](NC(c1ccccc1)c1cccc(C=C2SC(=O)NC2=O)c1)c1ccccc1
InChIInChI=1S/C25H22N2O2S/c1-17(19-10-4-2-5-11-19)26-23(20-12-6-3-7-13-20)21-14-8-9-18(15-21)16-22-24(28)27-25(29)30-22/h2-17,23,26H,1H3,(H,27,28,29)/t17-,23?/m0/s1
InChIKeyGRMDZYDOTQVQOK-NVHKAFQKSA-N
XLogP5.45
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[phenyl-[[(1S)-1-phenylethyl]amino]methyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[3-[phenyl-[[(1S)-1-phenylethyl]amino]methyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 139837932) is 5-[[3-[phenyl-[[(1S)-1-phenylethyl]amino]methyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[3-[phenyl-[[(1S)-1-phenylethyl]amino]methyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[3-[phenyl-[[(1S)-1-phenylethyl]amino]methyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is C[C@H](NC(c1ccccc1)c1cccc(C=C2SC(=O)NC2=O)c1)c1ccccc1.
What is the InChIKey of 5-[[3-[phenyl-[[(1S)-1-phenylethyl]amino]methyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is GRMDZYDOTQVQOK-NVHKAFQKSA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-17(19-10-4-2-5-11-19)26-23(20-12-6-3-7-13-20)21-14-8-9-18(15-21)16-22-24(28)27-25(29)30-22/h2-17,23,26H,1H3,(H,27,28,29)/t17-,23?/m0/s1.
What are the key properties of 5-[[3-[phenyl-[[(1S)-1-phenylethyl]amino]methyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[3-[phenyl-[[(1S)-1-phenylethyl]amino]methyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 414.53 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[phenyl-[[(1S)-1-phenylethyl]amino]methyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 139837932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).