4-[[5-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate

C19H21N5O6S — CID 53296034

IUPAC4-[[5-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate
SMILESCCOC(=O)c1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2c([O-])on[n+]2C)cc1
InChIInChI=1S/C19H21N5O6S/c1-4-29-17(27)11-5-7-12(8-6-11)20-15(25)9-13-16(26)22(2)19(31)24(13)10-14-18(28)30-21-23(14)3/h5-8,13H,4,9-10H2,1-3H3,(H-,20,21,25,27,28)
InChIKeyJCTWEYLHOHLKNU-UHFFFAOYSA-N
MW447.47 g/mol
LogP-0.29
Rot. Bonds7

About 4-[[5-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate

4-[[5-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53296034) has the molecular formula C19H21N5O6S and a molecular weight of 447.47 g/mol. Its IUPAC name is 4-[[5-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[[5-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate
PubChem CID53296034
Molecular FormulaC19H21N5O6S
Molecular Weight447.47 g/mol
Exact Mass447.12
IUPAC Name4-[[5-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate
SMILESCCOC(=O)c1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2c([O-])on[n+]2C)cc1
InChIInChI=1S/C19H21N5O6S/c1-4-29-17(27)11-5-7-12(8-6-11)20-15(25)9-13-16(26)22(2)19(31)24(13)10-14-18(28)30-21-23(14)3/h5-8,13H,4,9-10H2,1-3H3,(H-,20,21,25,27,28)
InChIKeyJCTWEYLHOHLKNU-UHFFFAOYSA-N
XLogP-0.29
TPSA131.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

ethyl 4-[[2-[3-[(5-benzamido-3-methyloxadiazol-3-ium-4-yl)methyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 53297130
4-[[3-ethyl-5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate
CID 53296023
ethyl 4-[[2-[(4R)-1-methyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
CID 1265206
(Z)-N-[4-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate
CID 53297120
3-methyl-4-[[5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate
CID 53296871
4-[[5-[2-(4-acetamidoanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate
CID 53296873
4-[[5-[2-(4-acetylanilino)-2-oxoethyl]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate
CID 53296913
(Z)-N-[4-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate
CID 53297170
4-[[3-cyclopropyl-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate
CID 53295997
N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-(4-sulfamoylanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide
CID 53297132
N-[3-methyl-4-[[3-methyl-4-oxo-5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-yl]benzamide
CID 53297128
3-methyl-4-[[4-oxo-5-[2-oxo-2-[4-[(E)-2-phenylethenyl]anilino]ethyl]-3-phenyl-2-sulfanylideneimidazolidin-1-yl]methyl]oxadiazol-3-ium-5-olate
CID 53296887

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[[5-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate (CID 53296034) is 4-[[5-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[[5-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[[5-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate is CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2Cc2c([O-])on[n+]2C)cc1.
What is the InChIKey of 4-[[5-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate?
The InChIKey is JCTWEYLHOHLKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O6S/c1-4-29-17(27)11-5-7-12(8-6-11)20-15(25)9-13-16(26)22(2)19(31)24(13)10-14-18(28)30-21-23(14)3/h5-8,13H,4,9-10H2,1-3H3,(H-,20,21,25,27,28).
What are the key properties of 4-[[5-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate?
4-[[5-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 447.47 g/mol, XLogP of -0.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53296034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).