ethyl 4-[4-(2-amino-2-oxoethyl)-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate

C21H19FN4O5S — CID 4667588

IUPACethyl 4-[4-(2-amino-2-oxoethyl)-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(CC(N)=O)N(NC(=O)c3cccc(F)c3)C2=S)cc1
InChIInChI=1S/C21H19FN4O5S/c1-2-31-20(30)12-6-8-15(9-7-12)25-19(29)16(11-17(23)27)26(21(25)32)24-18(28)13-4-3-5-14(22)10-13/h3-10,16H,2,11H2,1H3,(H2,23,27)(H,24,28)
InChIKeyHJXZIFZYUGQBGN-UHFFFAOYSA-N
MW458.47 g/mol
LogP1.52
Rot. Bonds7

About ethyl 4-[4-(2-amino-2-oxoethyl)-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate

ethyl 4-[4-(2-amino-2-oxoethyl)-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate (PubChem CID 4667588) has the molecular formula C21H19FN4O5S and a molecular weight of 458.47 g/mol. Its IUPAC name is ethyl 4-[4-(2-amino-2-oxoethyl)-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(2-amino-2-oxoethyl)-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
PubChem CID4667588
Molecular FormulaC21H19FN4O5S
Molecular Weight458.47 g/mol
Exact Mass458.11
IUPAC Nameethyl 4-[4-(2-amino-2-oxoethyl)-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(CC(N)=O)N(NC(=O)c3cccc(F)c3)C2=S)cc1
InChIInChI=1S/C21H19FN4O5S/c1-2-31-20(30)12-6-8-15(9-7-12)25-19(29)16(11-17(23)27)26(21(25)32)24-18(28)13-4-3-5-14(22)10-13/h3-10,16H,2,11H2,1H3,(H2,23,27)(H,24,28)
InChIKeyHJXZIFZYUGQBGN-UHFFFAOYSA-N
XLogP1.52
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-amino-2-oxoethyl)-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-(2-amino-2-oxoethyl)-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate (CID 4667588) is ethyl 4-[4-(2-amino-2-oxoethyl)-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-(2-amino-2-oxoethyl)-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-(2-amino-2-oxoethyl)-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C(CC(N)=O)N(NC(=O)c3cccc(F)c3)C2=S)cc1.
What is the InChIKey of ethyl 4-[4-(2-amino-2-oxoethyl)-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?
The InChIKey is HJXZIFZYUGQBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O5S/c1-2-31-20(30)12-6-8-15(9-7-12)25-19(29)16(11-17(23)27)26(21(25)32)24-18(28)13-4-3-5-14(22)10-13/h3-10,16H,2,11H2,1H3,(H2,23,27)(H,24,28).
What are the key properties of ethyl 4-[4-(2-amino-2-oxoethyl)-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?
ethyl 4-[4-(2-amino-2-oxoethyl)-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate has a molecular weight of 458.47 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-amino-2-oxoethyl)-3-[(3-fluorobenzoyl)amino]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate is sourced from PubChem (CID 4667588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).