ethyl 4-[[2-[1-(4-fluorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate

C25H22FN3O5S — CID 2959397

IUPACethyl 4-[[2-[1-(4-fluorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2cccs2)cc1
InChIInChI=1S/C25H22FN3O5S/c1-2-34-24(32)16-5-9-18(10-6-16)27-22(30)14-21-23(31)29(19-11-7-17(26)8-12-19)25(33)28(21)15-20-4-3-13-35-20/h3-13,21H,2,14-15H2,1H3,(H,27,30)
InChIKeyMJNZVNUKMRAMGM-UHFFFAOYSA-N
MW495.53 g/mol
LogP4.43
Rot. Bonds8

About ethyl 4-[[2-[1-(4-fluorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate

ethyl 4-[[2-[1-(4-fluorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 2959397) has the molecular formula C25H22FN3O5S and a molecular weight of 495.53 g/mol. Its IUPAC name is ethyl 4-[[2-[1-(4-fluorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[1-(4-fluorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
PubChem CID2959397
Molecular FormulaC25H22FN3O5S
Molecular Weight495.53 g/mol
Exact Mass495.13
IUPAC Nameethyl 4-[[2-[1-(4-fluorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2cccs2)cc1
InChIInChI=1S/C25H22FN3O5S/c1-2-34-24(32)16-5-9-18(10-6-16)27-22(30)14-21-23(31)29(19-11-7-17(26)8-12-19)25(33)28(21)15-20-4-3-13-35-20/h3-13,21H,2,14-15H2,1H3,(H,27,30)
InChIKeyMJNZVNUKMRAMGM-UHFFFAOYSA-N
XLogP4.43
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[1-(4-fluorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[1-(4-fluorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate (CID 2959397) is ethyl 4-[[2-[1-(4-fluorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[1-(4-fluorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[1-(4-fluorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2cccs2)cc1.
What is the InChIKey of ethyl 4-[[2-[1-(4-fluorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate?
The InChIKey is MJNZVNUKMRAMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O5S/c1-2-34-24(32)16-5-9-18(10-6-16)27-22(30)14-21-23(31)29(19-11-7-17(26)8-12-19)25(33)28(21)15-20-4-3-13-35-20/h3-13,21H,2,14-15H2,1H3,(H,27,30).
What are the key properties of ethyl 4-[[2-[1-(4-fluorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[1-(4-fluorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 495.53 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[1-(4-fluorophenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 2959397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).