N'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-(2-methylidene-1,3-oxazol-3-yl)penta-1,3-dien-3-yl]ethanimidamide

C17H18FN5O — CID 173466650

IUPACN'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-(2-methylidene-1,3-oxazol-3-yl)penta-1,3-dien-3-yl]ethanimidamide
SMILES[H]/N=C/C=C(\N=C(/C)N)C(=C(N)c1ccc(F)cc1)N1C=COC1=C
InChIInChI=1S/C17H18FN5O/c1-11(20)22-15(7-8-19)17(23-9-10-24-12(23)2)16(21)13-3-5-14(18)6-4-13/h3-10,19H,2,21H2,1H3,(H2,20,22)/b15-7-,17-16?,19-8+
InChIKeyZBSHZUZQZJMNQS-UTUMMWALSA-N
MW327.36 g/mol
LogP2.64
Rot. Bonds5

About N'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-(2-methylidene-1,3-oxazol-3-yl)penta-1,3-dien-3-yl]ethanimidamide

N'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-(2-methylidene-1,3-oxazol-3-yl)penta-1,3-dien-3-yl]ethanimidamide (PubChem CID 173466650) has the molecular formula C17H18FN5O and a molecular weight of 327.36 g/mol. Its IUPAC name is N'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-(2-methylidene-1,3-oxazol-3-yl)penta-1,3-dien-3-yl]ethanimidamide.

Molecular Properties

Compound NameN'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-(2-methylidene-1,3-oxazol-3-yl)penta-1,3-dien-3-yl]ethanimidamide
PubChem CID173466650
Molecular FormulaC17H18FN5O
Molecular Weight327.36 g/mol
Exact Mass327.15
IUPAC NameN'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-(2-methylidene-1,3-oxazol-3-yl)penta-1,3-dien-3-yl]ethanimidamide
SMILES[H]/N=C/C=C(\N=C(/C)N)C(=C(N)c1ccc(F)cc1)N1C=COC1=C
InChIInChI=1S/C17H18FN5O/c1-11(20)22-15(7-8-19)17(23-9-10-24-12(23)2)16(21)13-3-5-14(18)6-4-13/h3-10,19H,2,21H2,1H3,(H2,20,22)/b15-7-,17-16?,19-8+
InChIKeyZBSHZUZQZJMNQS-UTUMMWALSA-N
XLogP2.64
TPSA100.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-(2-methylidene-1,3-oxazol-3-yl)penta-1,3-dien-3-yl]ethanimidamide?
The IUPAC name of N'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-(2-methylidene-1,3-oxazol-3-yl)penta-1,3-dien-3-yl]ethanimidamide (CID 173466650) is N'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-(2-methylidene-1,3-oxazol-3-yl)penta-1,3-dien-3-yl]ethanimidamide.
What is the SMILES notation for N'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-(2-methylidene-1,3-oxazol-3-yl)penta-1,3-dien-3-yl]ethanimidamide?
The canonical SMILES for N'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-(2-methylidene-1,3-oxazol-3-yl)penta-1,3-dien-3-yl]ethanimidamide is [H]/N=C/C=C(\N=C(/C)N)C(=C(N)c1ccc(F)cc1)N1C=COC1=C.
What is the InChIKey of N'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-(2-methylidene-1,3-oxazol-3-yl)penta-1,3-dien-3-yl]ethanimidamide?
The InChIKey is ZBSHZUZQZJMNQS-UTUMMWALSA-N. The full InChI is InChI=1S/C17H18FN5O/c1-11(20)22-15(7-8-19)17(23-9-10-24-12(23)2)16(21)13-3-5-14(18)6-4-13/h3-10,19H,2,21H2,1H3,(H2,20,22)/b15-7-,17-16?,19-8+.
What are the key properties of N'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-(2-methylidene-1,3-oxazol-3-yl)penta-1,3-dien-3-yl]ethanimidamide?
N'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-(2-methylidene-1,3-oxazol-3-yl)penta-1,3-dien-3-yl]ethanimidamide has a molecular weight of 327.36 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3Z)-1-amino-1-(4-fluorophenyl)-5-imino-2-(2-methylidene-1,3-oxazol-3-yl)penta-1,3-dien-3-yl]ethanimidamide is sourced from PubChem (CID 173466650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).