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

C21H20N4O7 — CID 118292789

IUPAC5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxy-2-methylphenyl]-4H-1,2-oxazole-5-carboxylic acid
SMILESCc1c(OC(=O)c2ccc(N=C(N)N)cc2)cccc1C1=NOC(CC(=O)O)(C(=O)O)C1
InChIInChI=1S/C21H20N4O7/c1-11-14(15-9-21(19(29)30,32-25-15)10-17(26)27)3-2-4-16(11)31-18(28)12-5-7-13(8-6-12)24-20(22)23/h2-8H,9-10H2,1H3,(H,26,27)(H,29,30)(H4,22,23,24)
InChIKeyBLTGFDKODIEVBB-UHFFFAOYSA-N
MW440.41 g/mol
LogP1.54
Rot. Bonds7

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

5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxy-2-methylphenyl]-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 118292789) has the molecular formula C21H20N4O7 and a molecular weight of 440.41 g/mol. Its IUPAC name is 5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxy-2-methylphenyl]-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxy-2-methylphenyl]-4H-1,2-oxazole-5-carboxylic acid
PubChem CID118292789
Molecular FormulaC21H20N4O7
Molecular Weight440.41 g/mol
Exact Mass440.13
IUPAC Name5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxy-2-methylphenyl]-4H-1,2-oxazole-5-carboxylic acid
SMILESCc1c(OC(=O)c2ccc(N=C(N)N)cc2)cccc1C1=NOC(CC(=O)O)(C(=O)O)C1
InChIInChI=1S/C21H20N4O7/c1-11-14(15-9-21(19(29)30,32-25-15)10-17(26)27)3-2-4-16(11)31-18(28)12-5-7-13(8-6-12)24-20(22)23/h2-8H,9-10H2,1H3,(H,26,27)(H,29,30)(H4,22,23,24)
InChIKeyBLTGFDKODIEVBB-UHFFFAOYSA-N
XLogP1.54
TPSA186.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 51.54
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-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid
CID 118292863
2-(carboxymethyl)-4-[2-cyclohexyl-5-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]oxolane-2-carboxylic acid
CID 144902267
(2S)-2-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]butanedioic acid
CID 118292786
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
(1-carbamoylisoquinolin-5-yl) 4-(diaminomethylideneamino)benzoate
CID 70121608
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
(2,3-dimethylphenyl) 4-phenylbenzoate
CID 1228166
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
[2-(2-phenylethenylsulfonyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 57053606
(5S)-3-(2-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 7263720
methyl 5-(aminomethyl)-3-(2-ethoxyphenyl)-4H-1,2-oxazole-5-carboxylate
CID 82371733
[3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 118292752

Frequently Asked Questions

What is the IUPAC name of 5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxy-2-methylphenyl]-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxy-2-methylphenyl]-4H-1,2-oxazole-5-carboxylic acid (CID 118292789) is 5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxy-2-methylphenyl]-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxy-2-methylphenyl]-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxy-2-methylphenyl]-4H-1,2-oxazole-5-carboxylic acid is Cc1c(OC(=O)c2ccc(N=C(N)N)cc2)cccc1C1=NOC(CC(=O)O)(C(=O)O)C1.
What is the InChIKey of 5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxy-2-methylphenyl]-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is BLTGFDKODIEVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O7/c1-11-14(15-9-21(19(29)30,32-25-15)10-17(26)27)3-2-4-16(11)31-18(28)12-5-7-13(8-6-12)24-20(22)23/h2-8H,9-10H2,1H3,(H,26,27)(H,29,30)(H4,22,23,24).
What are the key properties of 5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxy-2-methylphenyl]-4H-1,2-oxazole-5-carboxylic acid?
5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxy-2-methylphenyl]-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 440.41 g/mol, XLogP of 1.54, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxy-2-methylphenyl]-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 118292789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).