2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]acetic acid

C18H17N3O6 — CID 89493329

IUPAC2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]acetic acid
SMILESCCN1/C(=C/C=C2\C(=O)N(C)C(=O)N(CC(=O)O)C2=O)Oc2ccccc21
InChIInChI=1S/C18H17N3O6/c1-3-20-12-6-4-5-7-13(12)27-14(20)9-8-11-16(24)19(2)18(26)21(17(11)25)10-15(22)23/h4-9H,3,10H2,1-2H3,(H,22,23)/b11-8+,14-9-
InChIKeyZILYRYUMBABUQI-GZESYCOQSA-N
MW371.35 g/mol
LogP1.18
Rot. Bonds4

About 2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]acetic acid

2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]acetic acid (PubChem CID 89493329) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is 2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]acetic acid
PubChem CID89493329
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Name2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]acetic acid
SMILESCCN1/C(=C/C=C2\C(=O)N(C)C(=O)N(CC(=O)O)C2=O)Oc2ccccc21
InChIInChI=1S/C18H17N3O6/c1-3-20-12-6-4-5-7-13(12)27-14(20)9-8-11-16(24)19(2)18(26)21(17(11)25)10-15(22)23/h4-9H,3,10H2,1-2H3,(H,22,23)/b11-8+,14-9-
InChIKeyZILYRYUMBABUQI-GZESYCOQSA-N
XLogP1.18
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]acetic acid (CID 89493329) is 2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]acetic acid is CCN1/C(=C/C=C2\C(=O)N(C)C(=O)N(CC(=O)O)C2=O)Oc2ccccc21.
What is the InChIKey of 2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]acetic acid?
The InChIKey is ZILYRYUMBABUQI-GZESYCOQSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-3-20-12-6-4-5-7-13(12)27-14(20)9-8-11-16(24)19(2)18(26)21(17(11)25)10-15(22)23/h4-9H,3,10H2,1-2H3,(H,22,23)/b11-8+,14-9-.
What are the key properties of 2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]acetic acid?
2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]acetic acid has a molecular weight of 371.35 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]acetic acid is sourced from PubChem (CID 89493329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).