methyl 4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoate

C22H18N2O4S — CID 59122795

IUPACmethyl 4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(C)c(/C=C3\SC(=O)NC3=O)c3ccccc32)cc1
InChIInChI=1S/C22H18N2O4S/c1-13-17(11-19-20(25)23-22(27)29-19)16-5-3-4-6-18(16)24(13)12-14-7-9-15(10-8-14)21(26)28-2/h3-11H,12H2,1-2H3,(H,23,25,27)/b19-11-
InChIKeyBDUPRIIUPYMGIK-ODLFYWEKSA-N
MW406.46 g/mol
LogP4.11
Rot. Bonds4

About methyl 4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoate

methyl 4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoate (PubChem CID 59122795) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is methyl 4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoate
PubChem CID59122795
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Namemethyl 4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(C)c(/C=C3\SC(=O)NC3=O)c3ccccc32)cc1
InChIInChI=1S/C22H18N2O4S/c1-13-17(11-19-20(25)23-22(27)29-19)16-5-3-4-6-18(16)24(13)12-14-7-9-15(10-8-14)21(26)28-2/h3-11H,12H2,1-2H3,(H,23,25,27)/b19-11-
InChIKeyBDUPRIIUPYMGIK-ODLFYWEKSA-N
XLogP4.11
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoate (CID 59122795) is methyl 4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2c(C)c(/C=C3\SC(=O)NC3=O)c3ccccc32)cc1.
What is the InChIKey of methyl 4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoate?
The InChIKey is BDUPRIIUPYMGIK-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-13-17(11-19-20(25)23-22(27)29-19)16-5-3-4-6-18(16)24(13)12-14-7-9-15(10-8-14)21(26)28-2/h3-11H,12H2,1-2H3,(H,23,25,27)/b19-11-.
What are the key properties of methyl 4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoate?
methyl 4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoate has a molecular weight of 406.46 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzoate is sourced from PubChem (CID 59122795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).