methyl 4-[[2-[1-ethyl-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

C19H22N5O6S+ — CID 53296024

IUPACmethyl 4-[[2-[1-ethyl-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
SMILESCCN1C(=O)C(CC(=O)Nc2ccc(C(=O)OC)cc2)N(Cc2c(=O)o[nH][n+]2C)C1=S
InChIInChI=1S/C19H21N5O6S/c1-4-23-16(26)13(24(19(23)31)10-14-18(28)30-21-22(14)2)9-15(25)20-12-7-5-11(6-8-12)17(27)29-3/h5-8,13H,4,9-10H2,1-3H3,(H-,20,21,25,27,28)/p+1
InChIKeyDRDGLZBYWROHIO-UHFFFAOYSA-O
MW448.48 g/mol
LogP-0.07
Rot. Bonds7

About methyl 4-[[2-[1-ethyl-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

methyl 4-[[2-[1-ethyl-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 53296024) has the molecular formula C19H22N5O6S+ and a molecular weight of 448.48 g/mol. Its IUPAC name is methyl 4-[[2-[1-ethyl-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-ethyl-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
PubChem CID53296024
Molecular FormulaC19H22N5O6S+
Molecular Weight448.48 g/mol
Exact Mass448.13
IUPAC Namemethyl 4-[[2-[1-ethyl-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
SMILESCCN1C(=O)C(CC(=O)Nc2ccc(C(=O)OC)cc2)N(Cc2c(=O)o[nH][n+]2C)C1=S
InChIInChI=1S/C19H21N5O6S/c1-4-23-16(26)13(24(19(23)31)10-14-18(28)30-21-22(14)2)9-15(25)20-12-7-5-11(6-8-12)17(27)29-3/h5-8,13H,4,9-10H2,1-3H3,(H-,20,21,25,27,28)/p+1
InChIKeyDRDGLZBYWROHIO-UHFFFAOYSA-O
XLogP-0.07
TPSA128.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[[3-ethyl-5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate
CID 53296023
N-(4-methoxyphenyl)-2-[1-methyl-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 53295974
2-[1-(4-ethoxyphenyl)-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 53296890
ethyl 4-[[2-(3-benzyl-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate
CID 4164457
ethyl 4-[[2-[(4S)-3-[(4-chlorophenyl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 40877917
methyl 4-[[2-[4-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-3-oxomorpholin-2-yl]acetyl]amino]benzoate
CID 53277602
methyl 4-[[2-[(4R)-5-oxo-1,3-bis(2-phenylethyl)-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 40971822
methyl 4-[[2-[1-benzyl-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4140240
methyl 4-[[2-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
CID 28748799
methyl 4-[[2-[1-benzyl-3-(2-methoxy-2-oxoethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4049428
methyl 4-[[2-[(4R)-3-(furan-2-ylmethyl)-5-oxo-1-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 26524821
methyl 4-[[2-[(4R)-3-benzyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 40591736

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-ethyl-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[1-ethyl-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 53296024) is methyl 4-[[2-[1-ethyl-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[1-ethyl-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[1-ethyl-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is CCN1C(=O)C(CC(=O)Nc2ccc(C(=O)OC)cc2)N(Cc2c(=O)o[nH][n+]2C)C1=S.
What is the InChIKey of methyl 4-[[2-[1-ethyl-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The InChIKey is DRDGLZBYWROHIO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21N5O6S/c1-4-23-16(26)13(24(19(23)31)10-14-18(28)30-21-22(14)2)9-15(25)20-12-7-5-11(6-8-12)17(27)29-3/h5-8,13H,4,9-10H2,1-3H3,(H-,20,21,25,27,28)/p+1.
What are the key properties of methyl 4-[[2-[1-ethyl-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
methyl 4-[[2-[1-ethyl-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 448.48 g/mol, XLogP of -0.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-ethyl-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 53296024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).