[[2-amino-5-cyano-4-(2-methoxyethoxy)phenyl]-[3-(4-carboxyphenyl)-1,2-oxazol-5-yl]methylidene]azanium

C21H19N4O5+ — CID 154679707

IUPAC[[2-amino-5-cyano-4-(2-methoxyethoxy)phenyl]-[3-(4-carboxyphenyl)-1,2-oxazol-5-yl]methylidene]azanium
SMILESCOCCOc1cc(N)c(C(=[NH2+])c2cc(-c3ccc(C(=O)O)cc3)no2)cc1C#N
InChIInChI=1S/C21H18N4O5/c1-28-6-7-29-18-9-16(23)15(8-14(18)11-22)20(24)19-10-17(25-30-19)12-2-4-13(5-3-12)21(26)27/h2-5,8-10,24H,6-7,23H2,1H3,(H,26,27)/p+1
InChIKeyHTGJTDXQQYGXEK-UHFFFAOYSA-O
MW407.41 g/mol
LogP1.12
Rot. Bonds8

About [[2-amino-5-cyano-4-(2-methoxyethoxy)phenyl]-[3-(4-carboxyphenyl)-1,2-oxazol-5-yl]methylidene]azanium

[[2-amino-5-cyano-4-(2-methoxyethoxy)phenyl]-[3-(4-carboxyphenyl)-1,2-oxazol-5-yl]methylidene]azanium (PubChem CID 154679707) has the molecular formula C21H19N4O5+ and a molecular weight of 407.41 g/mol. Its IUPAC name is [[2-amino-5-cyano-4-(2-methoxyethoxy)phenyl]-[3-(4-carboxyphenyl)-1,2-oxazol-5-yl]methylidene]azanium.

Molecular Properties

Compound Name[[2-amino-5-cyano-4-(2-methoxyethoxy)phenyl]-[3-(4-carboxyphenyl)-1,2-oxazol-5-yl]methylidene]azanium
PubChem CID154679707
Molecular FormulaC21H19N4O5+
Molecular Weight407.41 g/mol
Exact Mass407.13
IUPAC Name[[2-amino-5-cyano-4-(2-methoxyethoxy)phenyl]-[3-(4-carboxyphenyl)-1,2-oxazol-5-yl]methylidene]azanium
SMILESCOCCOc1cc(N)c(C(=[NH2+])c2cc(-c3ccc(C(=O)O)cc3)no2)cc1C#N
InChIInChI=1S/C21H18N4O5/c1-28-6-7-29-18-9-16(23)15(8-14(18)11-22)20(24)19-10-17(25-30-19)12-2-4-13(5-3-12)21(26)27/h2-5,8-10,24H,6-7,23H2,1H3,(H,26,27)/p+1
InChIKeyHTGJTDXQQYGXEK-UHFFFAOYSA-O
XLogP1.12
TPSA157.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2-amino-5-cyano-4-(2-methoxyethoxy)phenyl]-[3-(4-carboxyphenyl)-1,2-oxazol-5-yl]methylidene]azanium?
The IUPAC name of [[2-amino-5-cyano-4-(2-methoxyethoxy)phenyl]-[3-(4-carboxyphenyl)-1,2-oxazol-5-yl]methylidene]azanium (CID 154679707) is [[2-amino-5-cyano-4-(2-methoxyethoxy)phenyl]-[3-(4-carboxyphenyl)-1,2-oxazol-5-yl]methylidene]azanium.
What is the SMILES notation for [[2-amino-5-cyano-4-(2-methoxyethoxy)phenyl]-[3-(4-carboxyphenyl)-1,2-oxazol-5-yl]methylidene]azanium?
The canonical SMILES for [[2-amino-5-cyano-4-(2-methoxyethoxy)phenyl]-[3-(4-carboxyphenyl)-1,2-oxazol-5-yl]methylidene]azanium is COCCOc1cc(N)c(C(=[NH2+])c2cc(-c3ccc(C(=O)O)cc3)no2)cc1C#N.
What is the InChIKey of [[2-amino-5-cyano-4-(2-methoxyethoxy)phenyl]-[3-(4-carboxyphenyl)-1,2-oxazol-5-yl]methylidene]azanium?
The InChIKey is HTGJTDXQQYGXEK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18N4O5/c1-28-6-7-29-18-9-16(23)15(8-14(18)11-22)20(24)19-10-17(25-30-19)12-2-4-13(5-3-12)21(26)27/h2-5,8-10,24H,6-7,23H2,1H3,(H,26,27)/p+1.
What are the key properties of [[2-amino-5-cyano-4-(2-methoxyethoxy)phenyl]-[3-(4-carboxyphenyl)-1,2-oxazol-5-yl]methylidene]azanium?
[[2-amino-5-cyano-4-(2-methoxyethoxy)phenyl]-[3-(4-carboxyphenyl)-1,2-oxazol-5-yl]methylidene]azanium has a molecular weight of 407.41 g/mol, XLogP of 1.12, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-amino-5-cyano-4-(2-methoxyethoxy)phenyl]-[3-(4-carboxyphenyl)-1,2-oxazol-5-yl]methylidene]azanium is sourced from PubChem (CID 154679707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).