[2-(4-methylphenyl)-2-oxoethyl] 2-(1H-indol-4-yl)-1,3-thiazolidine-4-carboxylate

C21H20N2O3S — CID 23102097

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 2-(1H-indol-4-yl)-1,3-thiazolidine-4-carboxylate
SMILESCc1ccc(C(=O)COC(=O)C2CSC(c3cccc4[nH]ccc34)N2)cc1
InChIInChI=1S/C21H20N2O3S/c1-13-5-7-14(8-6-13)19(24)11-26-21(25)18-12-27-20(23-18)16-3-2-4-17-15(16)9-10-22-17/h2-10,18,20,22-23H,11-12H2,1H3
InChIKeyGUKJKVSZPXALBX-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.61
Rot. Bonds5

About [2-(4-methylphenyl)-2-oxoethyl] 2-(1H-indol-4-yl)-1,3-thiazolidine-4-carboxylate

[2-(4-methylphenyl)-2-oxoethyl] 2-(1H-indol-4-yl)-1,3-thiazolidine-4-carboxylate (PubChem CID 23102097) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 2-(1H-indol-4-yl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 2-(1H-indol-4-yl)-1,3-thiazolidine-4-carboxylate
PubChem CID23102097
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 2-(1H-indol-4-yl)-1,3-thiazolidine-4-carboxylate
SMILESCc1ccc(C(=O)COC(=O)C2CSC(c3cccc4[nH]ccc34)N2)cc1
InChIInChI=1S/C21H20N2O3S/c1-13-5-7-14(8-6-13)19(24)11-26-21(25)18-12-27-20(23-18)16-3-2-4-17-15(16)9-10-22-17/h2-10,18,20,22-23H,11-12H2,1H3
InChIKeyGUKJKVSZPXALBX-UHFFFAOYSA-N
XLogP3.61
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-(1H-indol-4-yl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 2-(1H-indol-4-yl)-1,3-thiazolidine-4-carboxylate (CID 23102097) is [2-(4-methylphenyl)-2-oxoethyl] 2-(1H-indol-4-yl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 2-(1H-indol-4-yl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 2-(1H-indol-4-yl)-1,3-thiazolidine-4-carboxylate is Cc1ccc(C(=O)COC(=O)C2CSC(c3cccc4[nH]ccc34)N2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 2-(1H-indol-4-yl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is GUKJKVSZPXALBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-13-5-7-14(8-6-13)19(24)11-26-21(25)18-12-27-20(23-18)16-3-2-4-17-15(16)9-10-22-17/h2-10,18,20,22-23H,11-12H2,1H3.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 2-(1H-indol-4-yl)-1,3-thiazolidine-4-carboxylate?
[2-(4-methylphenyl)-2-oxoethyl] 2-(1H-indol-4-yl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 380.47 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 2-(1H-indol-4-yl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 23102097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).