2-hydroxy-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]benzamide

C21H19N3O3S — CID 6881301

IUPAC2-hydroxy-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccccc2O)cc1CSc1ccccn1
InChIInChI=1S/C21H19N3O3S/c1-27-19-10-9-15(12-16(19)14-28-20-8-4-5-11-22-20)13-23-24-21(26)17-6-2-3-7-18(17)25/h2-13,25H,14H2,1H3,(H,24,26)/b23-13+
InChIKeyCDLAGOORTMEWCJ-YDZHTSKRSA-N
MW393.47 g/mol
LogP3.85
Rot. Bonds7

About 2-hydroxy-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]benzamide

2-hydroxy-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]benzamide (PubChem CID 6881301) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-hydroxy-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]benzamide
PubChem CID6881301
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name2-hydroxy-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2ccccc2O)cc1CSc1ccccn1
InChIInChI=1S/C21H19N3O3S/c1-27-19-10-9-15(12-16(19)14-28-20-8-4-5-11-22-20)13-23-24-21(26)17-6-2-3-7-18(17)25/h2-13,25H,14H2,1H3,(H,24,26)/b23-13+
InChIKeyCDLAGOORTMEWCJ-YDZHTSKRSA-N
XLogP3.85
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-hydroxy-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]benzamide?
The IUPAC name of 2-hydroxy-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]benzamide (CID 6881301) is 2-hydroxy-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 2-hydroxy-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]benzamide?
The canonical SMILES for 2-hydroxy-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]benzamide is COc1ccc(/C=N/NC(=O)c2ccccc2O)cc1CSc1ccccn1.
What is the InChIKey of 2-hydroxy-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]benzamide?
The InChIKey is CDLAGOORTMEWCJ-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-27-19-10-9-15(12-16(19)14-28-20-8-4-5-11-22-20)13-23-24-21(26)17-6-2-3-7-18(17)25/h2-13,25H,14H2,1H3,(H,24,26)/b23-13+.
What are the key properties of 2-hydroxy-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]benzamide?
2-hydroxy-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]benzamide has a molecular weight of 393.47 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 6881301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).