5-(carboxymethyl)-3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid

C20H18N4O7 — CID 118292863

IUPAC5-(carboxymethyl)-3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(C3=NOC(CC(=O)O)(C(=O)O)C3)cc2)cc1
InChIInChI=1S/C20H18N4O7/c21-19(22)23-13-5-1-12(2-6-13)17(27)30-14-7-3-11(4-8-14)15-9-20(18(28)29,31-24-15)10-16(25)26/h1-8H,9-10H2,(H,25,26)(H,28,29)(H4,21,22,23)
InChIKeyPHFIZYLYAFHJQQ-UHFFFAOYSA-N
MW426.39 g/mol
LogP1.23
Rot. Bonds7

About 5-(carboxymethyl)-3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid

5-(carboxymethyl)-3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 118292863) has the molecular formula C20H18N4O7 and a molecular weight of 426.39 g/mol. Its IUPAC name is 5-(carboxymethyl)-3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name5-(carboxymethyl)-3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid
PubChem CID118292863
Molecular FormulaC20H18N4O7
Molecular Weight426.39 g/mol
Exact Mass426.12
IUPAC Name5-(carboxymethyl)-3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(C3=NOC(CC(=O)O)(C(=O)O)C3)cc2)cc1
InChIInChI=1S/C20H18N4O7/c21-19(22)23-13-5-1-12(2-6-13)17(27)30-14-7-3-11(4-8-14)15-9-20(18(28)29,31-24-15)10-16(25)26/h1-8H,9-10H2,(H,25,26)(H,28,29)(H4,21,22,23)
InChIKeyPHFIZYLYAFHJQQ-UHFFFAOYSA-N
XLogP1.23
TPSA186.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxy-2-methylphenyl]-4H-1,2-oxazole-5-carboxylic acid
CID 118292789
2-(carboxymethyl)-4-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]oxolane-2-carboxylic acid
CID 144902267
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
(2S)-2-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]butanedioic acid
CID 118292786
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
1-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]piperidine-4-carboxylic acid
CID 118292881
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenoxy]carbonyl-methylamino]butanedioic acid
CID 155107273
(4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate
CID 3061392
(2R)-1-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 90291269
[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 23037498
2-[4-[2,3,5,6-tetradeuterio-4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid
CID 169440803

Frequently Asked Questions

What is the IUPAC name of 5-(carboxymethyl)-3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 5-(carboxymethyl)-3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid (CID 118292863) is 5-(carboxymethyl)-3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 5-(carboxymethyl)-3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 5-(carboxymethyl)-3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(C3=NOC(CC(=O)O)(C(=O)O)C3)cc2)cc1.
What is the InChIKey of 5-(carboxymethyl)-3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is PHFIZYLYAFHJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O7/c21-19(22)23-13-5-1-12(2-6-13)17(27)30-14-7-3-11(4-8-14)15-9-20(18(28)29,31-24-15)10-16(25)26/h1-8H,9-10H2,(H,25,26)(H,28,29)(H4,21,22,23).
What are the key properties of 5-(carboxymethyl)-3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid?
5-(carboxymethyl)-3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 426.39 g/mol, XLogP of 1.23, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carboxymethyl)-3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 118292863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).