ethyl 4-[[4-[[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoyl]amino]benzoate

C28H23N3O6S — CID 164517124

IUPACethyl 4-[[4-[[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(NC(=O)CN3C(=O)S/C(=C\c4ccccc4)C3=O)cc2)cc1
InChIInChI=1S/C28H23N3O6S/c1-2-37-27(35)20-10-14-22(15-11-20)30-25(33)19-8-12-21(13-9-19)29-24(32)17-31-26(34)23(38-28(31)36)16-18-6-4-3-5-7-18/h3-16H,2,17H2,1H3,(H,29,32)(H,30,33)/b23-16-
InChIKeyXITOIHQHSGSJMM-KQWNVCNZSA-N
MW529.57 g/mol
LogP4.79
Rot. Bonds8

About ethyl 4-[[4-[[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoyl]amino]benzoate

ethyl 4-[[4-[[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoyl]amino]benzoate (PubChem CID 164517124) has the molecular formula C28H23N3O6S and a molecular weight of 529.57 g/mol. Its IUPAC name is ethyl 4-[[4-[[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoyl]amino]benzoate
PubChem CID164517124
Molecular FormulaC28H23N3O6S
Molecular Weight529.57 g/mol
Exact Mass529.13
IUPAC Nameethyl 4-[[4-[[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2ccc(NC(=O)CN3C(=O)S/C(=C\c4ccccc4)C3=O)cc2)cc1
InChIInChI=1S/C28H23N3O6S/c1-2-37-27(35)20-10-14-22(15-11-20)30-25(33)19-8-12-21(13-9-19)29-24(32)17-31-26(34)23(38-28(31)36)16-18-6-4-3-5-7-18/h3-16H,2,17H2,1H3,(H,29,32)(H,30,33)/b23-16-
InChIKeyXITOIHQHSGSJMM-KQWNVCNZSA-N
XLogP4.79
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-[[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoyl]amino]benzoate (CID 164517124) is ethyl 4-[[4-[[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-[[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-[[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2ccc(NC(=O)CN3C(=O)S/C(=C\c4ccccc4)C3=O)cc2)cc1.
What is the InChIKey of ethyl 4-[[4-[[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoyl]amino]benzoate?
The InChIKey is XITOIHQHSGSJMM-KQWNVCNZSA-N. The full InChI is InChI=1S/C28H23N3O6S/c1-2-37-27(35)20-10-14-22(15-11-20)30-25(33)19-8-12-21(13-9-19)29-24(32)17-31-26(34)23(38-28(31)36)16-18-6-4-3-5-7-18/h3-16H,2,17H2,1H3,(H,29,32)(H,30,33)/b23-16-.
What are the key properties of ethyl 4-[[4-[[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoyl]amino]benzoate?
ethyl 4-[[4-[[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoyl]amino]benzoate has a molecular weight of 529.57 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoyl]amino]benzoate is sourced from PubChem (CID 164517124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).