(1Z)-2-amino-N-[4-(1,3-benzoxazol-4-yloxy)-3-chloroanilino]-2-iminoethanimidoyl cyanide

C16H11ClN6O2 — CID 172979436

IUPAC(1Z)-2-amino-N-[4-(1,3-benzoxazol-4-yloxy)-3-chloroanilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(Oc2cccc3ocnc23)c(Cl)c1
InChIInChI=1S/C16H11ClN6O2/c17-10-6-9(22-23-11(7-18)16(19)20)4-5-12(10)25-14-3-1-2-13-15(14)21-8-24-13/h1-6,8,22H,(H3,19,20)/b23-11+
InChIKeyZUVGPCAFECRJBO-FOKLQQMPSA-N
MW354.76 g/mol
LogP3.50
Rot. Bonds5

About (1Z)-2-amino-N-[4-(1,3-benzoxazol-4-yloxy)-3-chloroanilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[4-(1,3-benzoxazol-4-yloxy)-3-chloroanilino]-2-iminoethanimidoyl cyanide (PubChem CID 172979436) has the molecular formula C16H11ClN6O2 and a molecular weight of 354.76 g/mol. Its IUPAC name is (1Z)-2-amino-N-[4-(1,3-benzoxazol-4-yloxy)-3-chloroanilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[4-(1,3-benzoxazol-4-yloxy)-3-chloroanilino]-2-iminoethanimidoyl cyanide
PubChem CID172979436
Molecular FormulaC16H11ClN6O2
Molecular Weight354.76 g/mol
Exact Mass354.06
IUPAC Name(1Z)-2-amino-N-[4-(1,3-benzoxazol-4-yloxy)-3-chloroanilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(Oc2cccc3ocnc23)c(Cl)c1
InChIInChI=1S/C16H11ClN6O2/c17-10-6-9(22-23-11(7-18)16(19)20)4-5-12(10)25-14-3-1-2-13-15(14)21-8-24-13/h1-6,8,22H,(H3,19,20)/b23-11+
InChIKeyZUVGPCAFECRJBO-FOKLQQMPSA-N
XLogP3.50
TPSA133.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.76
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[4-(1,3-benzoxazol-4-yloxy)-3-chloroanilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[4-(1,3-benzoxazol-4-yloxy)-3-chloroanilino]-2-iminoethanimidoyl cyanide (CID 172979436) is (1Z)-2-amino-N-[4-(1,3-benzoxazol-4-yloxy)-3-chloroanilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[4-(1,3-benzoxazol-4-yloxy)-3-chloroanilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[4-(1,3-benzoxazol-4-yloxy)-3-chloroanilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(Oc2cccc3ocnc23)c(Cl)c1.
What is the InChIKey of (1Z)-2-amino-N-[4-(1,3-benzoxazol-4-yloxy)-3-chloroanilino]-2-iminoethanimidoyl cyanide?
The InChIKey is ZUVGPCAFECRJBO-FOKLQQMPSA-N. The full InChI is InChI=1S/C16H11ClN6O2/c17-10-6-9(22-23-11(7-18)16(19)20)4-5-12(10)25-14-3-1-2-13-15(14)21-8-24-13/h1-6,8,22H,(H3,19,20)/b23-11+.
What are the key properties of (1Z)-2-amino-N-[4-(1,3-benzoxazol-4-yloxy)-3-chloroanilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[4-(1,3-benzoxazol-4-yloxy)-3-chloroanilino]-2-iminoethanimidoyl cyanide has a molecular weight of 354.76 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[4-(1,3-benzoxazol-4-yloxy)-3-chloroanilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172979436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).