ethyl 2-[(2Z,5S)-3-benzyl-1,4-dioxo-2-phenacylidene-1,3-thiazolidin-5-yl]acetate

C22H21NO5S — CID 102495304

IUPACethyl 2-[(2Z,5S)-3-benzyl-1,4-dioxo-2-phenacylidene-1,3-thiazolidin-5-yl]acetate
SMILESCCOC(=O)C[C@H]1C(=O)N(Cc2ccccc2)/C(=C/C(=O)c2ccccc2)S1=O
InChIInChI=1S/C22H21NO5S/c1-2-28-21(25)14-19-22(26)23(15-16-9-5-3-6-10-16)20(29(19)27)13-18(24)17-11-7-4-8-12-17/h3-13,19H,2,14-15H2,1H3/b20-13-/t19-,29?/m0/s1
InChIKeyCTZCFTORTVHVHY-PIBTUPIBSA-N
MW411.48 g/mol
LogP2.82
Rot. Bonds7

About ethyl 2-[(2Z,5S)-3-benzyl-1,4-dioxo-2-phenacylidene-1,3-thiazolidin-5-yl]acetate

ethyl 2-[(2Z,5S)-3-benzyl-1,4-dioxo-2-phenacylidene-1,3-thiazolidin-5-yl]acetate (PubChem CID 102495304) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is ethyl 2-[(2Z,5S)-3-benzyl-1,4-dioxo-2-phenacylidene-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2Z,5S)-3-benzyl-1,4-dioxo-2-phenacylidene-1,3-thiazolidin-5-yl]acetate
PubChem CID102495304
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Nameethyl 2-[(2Z,5S)-3-benzyl-1,4-dioxo-2-phenacylidene-1,3-thiazolidin-5-yl]acetate
SMILESCCOC(=O)C[C@H]1C(=O)N(Cc2ccccc2)/C(=C/C(=O)c2ccccc2)S1=O
InChIInChI=1S/C22H21NO5S/c1-2-28-21(25)14-19-22(26)23(15-16-9-5-3-6-10-16)20(29(19)27)13-18(24)17-11-7-4-8-12-17/h3-13,19H,2,14-15H2,1H3/b20-13-/t19-,29?/m0/s1
InChIKeyCTZCFTORTVHVHY-PIBTUPIBSA-N
XLogP2.82
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2Z,5S)-3-benzyl-1,4-dioxo-2-phenacylidene-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of ethyl 2-[(2Z,5S)-3-benzyl-1,4-dioxo-2-phenacylidene-1,3-thiazolidin-5-yl]acetate (CID 102495304) is ethyl 2-[(2Z,5S)-3-benzyl-1,4-dioxo-2-phenacylidene-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for ethyl 2-[(2Z,5S)-3-benzyl-1,4-dioxo-2-phenacylidene-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for ethyl 2-[(2Z,5S)-3-benzyl-1,4-dioxo-2-phenacylidene-1,3-thiazolidin-5-yl]acetate is CCOC(=O)C[C@H]1C(=O)N(Cc2ccccc2)/C(=C/C(=O)c2ccccc2)S1=O.
What is the InChIKey of ethyl 2-[(2Z,5S)-3-benzyl-1,4-dioxo-2-phenacylidene-1,3-thiazolidin-5-yl]acetate?
The InChIKey is CTZCFTORTVHVHY-PIBTUPIBSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-2-28-21(25)14-19-22(26)23(15-16-9-5-3-6-10-16)20(29(19)27)13-18(24)17-11-7-4-8-12-17/h3-13,19H,2,14-15H2,1H3/b20-13-/t19-,29?/m0/s1.
What are the key properties of ethyl 2-[(2Z,5S)-3-benzyl-1,4-dioxo-2-phenacylidene-1,3-thiazolidin-5-yl]acetate?
ethyl 2-[(2Z,5S)-3-benzyl-1,4-dioxo-2-phenacylidene-1,3-thiazolidin-5-yl]acetate has a molecular weight of 411.48 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2Z,5S)-3-benzyl-1,4-dioxo-2-phenacylidene-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 102495304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).