ethyl 2-[(3E)-3-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate

C29H25N3O4S — CID 126395595

IUPACethyl 2-[(3E)-3-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)/C(=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C29H25N3O4S/c1-2-36-24(33)19-31-23-16-10-9-15-22(23)25(27(31)34)26-28(35)32(18-21-13-7-4-8-14-21)29(37-26)30-17-20-11-5-3-6-12-20/h3-16H,2,17-19H2,1H3/b26-25+,30-29-
InChIKeyXPORPOLSSMFFQM-AUMNFMOHSA-N
MW511.60 g/mol
LogP4.64
Rot. Bonds7

About ethyl 2-[(3E)-3-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate

ethyl 2-[(3E)-3-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate (PubChem CID 126395595) has the molecular formula C29H25N3O4S and a molecular weight of 511.60 g/mol. Its IUPAC name is ethyl 2-[(3E)-3-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3E)-3-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate
PubChem CID126395595
Molecular FormulaC29H25N3O4S
Molecular Weight511.60 g/mol
Exact Mass511.16
IUPAC Nameethyl 2-[(3E)-3-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)/C(=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)c2ccccc21
InChIInChI=1S/C29H25N3O4S/c1-2-36-24(33)19-31-23-16-10-9-15-22(23)25(27(31)34)26-28(35)32(18-21-13-7-4-8-14-21)29(37-26)30-17-20-11-5-3-6-12-20/h3-16H,2,17-19H2,1H3/b26-25+,30-29-
InChIKeyXPORPOLSSMFFQM-AUMNFMOHSA-N
XLogP4.64
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3E)-3-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate?
The IUPAC name of ethyl 2-[(3E)-3-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate (CID 126395595) is ethyl 2-[(3E)-3-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3E)-3-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3E)-3-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate is CCOC(=O)CN1C(=O)/C(=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)c2ccccc21.
What is the InChIKey of ethyl 2-[(3E)-3-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate?
The InChIKey is XPORPOLSSMFFQM-AUMNFMOHSA-N. The full InChI is InChI=1S/C29H25N3O4S/c1-2-36-24(33)19-31-23-16-10-9-15-22(23)25(27(31)34)26-28(35)32(18-21-13-7-4-8-14-21)29(37-26)30-17-20-11-5-3-6-12-20/h3-16H,2,17-19H2,1H3/b26-25+,30-29-.
What are the key properties of ethyl 2-[(3E)-3-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate?
ethyl 2-[(3E)-3-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate has a molecular weight of 511.60 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3E)-3-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)-2-oxoindol-1-yl]acetate is sourced from PubChem (CID 126395595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).