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

C20H18N2O2S — CID 18973576

IUPAC4-[[1-[(3-methylphenyl)methyl]indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione
SMILESCc1cccc(Cn2ccc3c(CC4NC(=O)SC4=O)cccc32)c1
InChIInChI=1S/C20H18N2O2S/c1-13-4-2-5-14(10-13)12-22-9-8-16-15(6-3-7-18(16)22)11-17-19(23)25-20(24)21-17/h2-10,17H,11-12H2,1H3,(H,21,24)
InChIKeyWHDFKFSIRTYJBW-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.89
Rot. Bonds4

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

4-[[1-[(3-methylphenyl)methyl]indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione (PubChem CID 18973576) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is 4-[[1-[(3-methylphenyl)methyl]indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione.

Molecular Properties

Compound Name4-[[1-[(3-methylphenyl)methyl]indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione
PubChem CID18973576
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC Name4-[[1-[(3-methylphenyl)methyl]indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione
SMILESCc1cccc(Cn2ccc3c(CC4NC(=O)SC4=O)cccc32)c1
InChIInChI=1S/C20H18N2O2S/c1-13-4-2-5-14(10-13)12-22-9-8-16-15(6-3-7-18(16)22)11-17-19(23)25-20(24)21-17/h2-10,17H,11-12H2,1H3,(H,21,24)
InChIKeyWHDFKFSIRTYJBW-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': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(3-methylphenyl)methyl]indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione?
The IUPAC name of 4-[[1-[(3-methylphenyl)methyl]indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione (CID 18973576) is 4-[[1-[(3-methylphenyl)methyl]indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione.
What is the SMILES notation for 4-[[1-[(3-methylphenyl)methyl]indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione?
The canonical SMILES for 4-[[1-[(3-methylphenyl)methyl]indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione is Cc1cccc(Cn2ccc3c(CC4NC(=O)SC4=O)cccc32)c1.
What is the InChIKey of 4-[[1-[(3-methylphenyl)methyl]indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione?
The InChIKey is WHDFKFSIRTYJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-13-4-2-5-14(10-13)12-22-9-8-16-15(6-3-7-18(16)22)11-17-19(23)25-20(24)21-17/h2-10,17H,11-12H2,1H3,(H,21,24).
What are the key properties of 4-[[1-[(3-methylphenyl)methyl]indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione?
4-[[1-[(3-methylphenyl)methyl]indol-4-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-4-yl]methyl]-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 18973576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).