N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]-2-hydroxybenzamide

C17H13ClN4O3 — CID 177477967

IUPACN-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]-2-hydroxybenzamide
SMILESN#C[C@]1(/C(N)=N/NC(=O)c2ccccc2O)O[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN4O3/c18-11-7-5-10(6-8-11)14-17(9-19,25-14)16(20)22-21-15(24)12-3-1-2-4-13(12)23/h1-8,14,23H,(H2,20,22)(H,21,24)/t14-,17+/m1/s1
InChIKeyJDPJWSWQJLJANG-PBHICJAKSA-N
MW356.77 g/mol
LogP2.08
Rot. Bonds4

About N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]-2-hydroxybenzamide

N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]-2-hydroxybenzamide (PubChem CID 177477967) has the molecular formula C17H13ClN4O3 and a molecular weight of 356.77 g/mol. Its IUPAC name is N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]-2-hydroxybenzamide
PubChem CID177477967
Molecular FormulaC17H13ClN4O3
Molecular Weight356.77 g/mol
Exact Mass356.07
IUPAC NameN-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]-2-hydroxybenzamide
SMILESN#C[C@]1(/C(N)=N/NC(=O)c2ccccc2O)O[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN4O3/c18-11-7-5-10(6-8-11)14-17(9-19,25-14)16(20)22-21-15(24)12-3-1-2-4-13(12)23/h1-8,14,23H,(H2,20,22)(H,21,24)/t14-,17+/m1/s1
InChIKeyJDPJWSWQJLJANG-PBHICJAKSA-N
XLogP2.08
TPSA124.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 52.08
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]-2-hydroxybenzamide with MolForge

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Related Compounds

N-[1-(4-chlorophenyl)propylideneamino]-2-hydroxybenzamide
CID 4608756
N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-2-hydroxybenzamide
CID 15777277
N-benzoyl-N'-[(2-hydroxybenzoyl)amino]carbamimidothioate;manganese(2+);thiocyanate
CID 135437177
copper;N-benzoyl-N'-[(2-hydroxybenzoyl)amino]carbamimidothioate;thiocyanate
CID 135516526
2-hydroxy-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
CID 135472588
N-(benzhydrylideneamino)-2-hydroxybenzamide
CID 24574931
2-chloro-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
CID 135688203
N-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]-2-hydroxybenzamide
CID 8826111
N-[(E)-[amino-(2-hydroxyphenyl)methylidene]amino]furan-2-carboxamide
CID 136915218
N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 135641867
N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-2-hydroxybenzamide
CID 71556433
methyl (2E)-3-cyano-2-[(2-hydroxybenzoyl)hydrazinylidene]-3-phenylpropanoate
CID 5388357

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]-2-hydroxybenzamide?
The IUPAC name of N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]-2-hydroxybenzamide (CID 177477967) is N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]-2-hydroxybenzamide.
What is the SMILES notation for N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]-2-hydroxybenzamide?
The canonical SMILES for N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]-2-hydroxybenzamide is N#C[C@]1(/C(N)=N/NC(=O)c2ccccc2O)O[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]-2-hydroxybenzamide?
The InChIKey is JDPJWSWQJLJANG-PBHICJAKSA-N. The full InChI is InChI=1S/C17H13ClN4O3/c18-11-7-5-10(6-8-11)14-17(9-19,25-14)16(20)22-21-15(24)12-3-1-2-4-13(12)23/h1-8,14,23H,(H2,20,22)(H,21,24)/t14-,17+/m1/s1.
What are the key properties of N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]-2-hydroxybenzamide?
N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]-2-hydroxybenzamide has a molecular weight of 356.77 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]-2-hydroxybenzamide is sourced from PubChem (CID 177477967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).