4-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione

C20H18N2O2S — CID 18973523

IUPAC4-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione
SMILESCc1cccc(Cn2cc(CC3NC(=O)SC3=O)c3ccccc32)c1
InChIInChI=1S/C20H18N2O2S/c1-13-5-4-6-14(9-13)11-22-12-15(16-7-2-3-8-18(16)22)10-17-19(23)25-20(24)21-17/h2-9,12,17H,10-11H2,1H3,(H,21,24)
InChIKeyBDZSKVLIXXGKBJ-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.89
Rot. Bonds4

About 4-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione

4-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione (PubChem CID 18973523) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is 4-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione.

Molecular Properties

Compound Name4-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione
PubChem CID18973523
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC Name4-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione
SMILESCc1cccc(Cn2cc(CC3NC(=O)SC3=O)c3ccccc32)c1
InChIInChI=1S/C20H18N2O2S/c1-13-5-4-6-14(9-13)11-22-12-15(16-7-2-3-8-18(16)22)10-17-19(23)25-20(24)21-17/h2-9,12,17H,10-11H2,1H3,(H,21,24)
InChIKeyBDZSKVLIXXGKBJ-UHFFFAOYSA-N
XLogP3.89
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-[(3-methylphenyl)methyl]indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione
CID 18973576
4-[[1-(2-phenylethyl)indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione
CID 18973299
4-[(1-but-2-ynylindol-3-yl)methyl]-1,3-thiazolidine-2,5-dione
CID 18973486
1-[(3-methylphenyl)methyl]-3-[3-(4-methylpiperazin-1-yl)propyl]indole
CID 170864392
N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]prop-2-en-1-amine
CID 119027434
4-[(1-phenacylindol-4-yl)methyl]-1,3-thiazolidine-2,5-dione
CID 18973556
4-[[1-[(2,4-difluorophenyl)methyl]indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione
CID 18973243
4-[[1-(2-amino-2-phenylethyl)indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione
CID 18973411
(2S)-2-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylamino]butan-1-ol
CID 124801826
N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]-1-pyridin-2-ylmethanamine
CID 124799232
N',N'-diethyl-N-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]ethane-1,2-diamine
CID 124794918
(5E)-3-methyl-5-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126197044

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione?
The IUPAC name of 4-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione (CID 18973523) is 4-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione.
What is the SMILES notation for 4-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione?
The canonical SMILES for 4-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione is Cc1cccc(Cn2cc(CC3NC(=O)SC3=O)c3ccccc32)c1.
What is the InChIKey of 4-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione?
The InChIKey is BDZSKVLIXXGKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-13-5-4-6-14(9-13)11-22-12-15(16-7-2-3-8-18(16)22)10-17-19(23)25-20(24)21-17/h2-9,12,17H,10-11H2,1H3,(H,21,24).
What are the key properties of 4-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione?
4-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione has a molecular weight of 350.44 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 18973523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).