ethyl 4-[[2-[5-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]benzoate

C21H25N3O5S — CID 20921442

IUPACethyl 4-[[2-[5-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2CCN(Cc3ccc(C)cc3)S2(=O)=O)cc1
InChIInChI=1S/C21H25N3O5S/c1-3-29-21(26)18-8-10-19(11-9-18)22-20(25)15-24-13-12-23(30(24,27)28)14-17-6-4-16(2)5-7-17/h4-11H,3,12-15H2,1-2H3,(H,22,25)
InChIKeyLIJIKZWATFIMDJ-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.17
Rot. Bonds7

About ethyl 4-[[2-[5-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]benzoate

ethyl 4-[[2-[5-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]benzoate (PubChem CID 20921442) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is ethyl 4-[[2-[5-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[5-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]benzoate
PubChem CID20921442
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Nameethyl 4-[[2-[5-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2CCN(Cc3ccc(C)cc3)S2(=O)=O)cc1
InChIInChI=1S/C21H25N3O5S/c1-3-29-21(26)18-8-10-19(11-9-18)22-20(25)15-24-13-12-23(30(24,27)28)14-17-6-4-16(2)5-7-17/h4-11H,3,12-15H2,1-2H3,(H,22,25)
InChIKeyLIJIKZWATFIMDJ-UHFFFAOYSA-N
XLogP2.17
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-[5-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
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CID 46506590
N-(4-fluorophenyl)-2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
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ethyl 4-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]amino]benzoate
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N-(4-methylphenyl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
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ethyl 4-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 9257552
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[5-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[5-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]benzoate (CID 20921442) is ethyl 4-[[2-[5-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[5-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[5-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2CCN(Cc3ccc(C)cc3)S2(=O)=O)cc1.
What is the InChIKey of ethyl 4-[[2-[5-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]benzoate?
The InChIKey is LIJIKZWATFIMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-3-29-21(26)18-8-10-19(11-9-18)22-20(25)15-24-13-12-23(30(24,27)28)14-17-6-4-16(2)5-7-17/h4-11H,3,12-15H2,1-2H3,(H,22,25).
What are the key properties of ethyl 4-[[2-[5-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[5-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]benzoate has a molecular weight of 431.51 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[5-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]benzoate is sourced from PubChem (CID 20921442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).