sodium 3-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonate

C20H19N6NaO9S — CID 70419180

IUPACsodium 3-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonate
SMILESO=C(NC1CN(S(=O)(=O)[O-])C1=O)C(NC(=O)N1CCN(N=Cc2ccco2)C1=O)c1ccc(O)cc1.[Na+]
InChIInChI=1S/C20H20N6O9S.Na/c27-13-5-3-12(4-6-13)16(17(28)22-15-11-26(18(15)29)36(32,33)34)23-19(30)24-7-8-25(20(24)31)21-10-14-2-1-9-35-14;/h1-6,9-10,15-16,27H,7-8,11H2,(H,22,28)(H,23,30)(H,32,33,34);/q;+1/p-1
InChIKeyIUESAJBPSNHGCT-UHFFFAOYSA-M
MW542.46 g/mol
LogP-3.70
Rot. Bonds7

About sodium 3-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonate

sodium 3-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonate (PubChem CID 70419180) has the molecular formula C20H19N6NaO9S and a molecular weight of 542.46 g/mol. Its IUPAC name is sodium 3-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonate
PubChem CID70419180
Molecular FormulaC20H19N6NaO9S
Molecular Weight542.46 g/mol
Exact Mass542.08
IUPAC Namesodium 3-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonate
SMILESO=C(NC1CN(S(=O)(=O)[O-])C1=O)C(NC(=O)N1CCN(N=Cc2ccco2)C1=O)c1ccc(O)cc1.[Na+]
InChIInChI=1S/C20H20N6O9S.Na/c27-13-5-3-12(4-6-13)16(17(28)22-15-11-26(18(15)29)36(32,33)34)23-19(30)24-7-8-25(20(24)31)21-10-14-2-1-9-35-14;/h1-6,9-10,15-16,27H,7-8,11H2,(H,22,28)(H,23,30)(H,32,33,34);/q;+1/p-1
InChIKeyIUESAJBPSNHGCT-UHFFFAOYSA-M
XLogP-3.70
TPSA204.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.46
LogP ≤ 5-3.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonate?
The IUPAC name of sodium 3-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonate (CID 70419180) is sodium 3-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonate.
What is the SMILES notation for sodium 3-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonate?
The canonical SMILES for sodium 3-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonate is O=C(NC1CN(S(=O)(=O)[O-])C1=O)C(NC(=O)N1CCN(N=Cc2ccco2)C1=O)c1ccc(O)cc1.[Na+].
What is the InChIKey of sodium 3-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonate?
The InChIKey is IUESAJBPSNHGCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20N6O9S.Na/c27-13-5-3-12(4-6-13)16(17(28)22-15-11-26(18(15)29)36(32,33)34)23-19(30)24-7-8-25(20(24)31)21-10-14-2-1-9-35-14;/h1-6,9-10,15-16,27H,7-8,11H2,(H,22,28)(H,23,30)(H,32,33,34);/q;+1/p-1.
What are the key properties of sodium 3-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonate?
sodium 3-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonate has a molecular weight of 542.46 g/mol, XLogP of -3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[2-[[3-(furan-2-ylmethylideneamino)-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-2-oxoazetidine-1-sulfonate is sourced from PubChem (CID 70419180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).