2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide

C24H20FN3O4S — CID 46300478

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2nc3ccccc3o2)ccc1OCc1ccccc1F
InChIInChI=1S/C24H20FN3O4S/c1-30-22-12-16(10-11-21(22)31-14-17-6-2-3-7-18(17)25)13-26-28-23(29)15-33-24-27-19-8-4-5-9-20(19)32-24/h2-13H,14-15H2,1H3,(H,28,29)/b26-13+
InChIKeyILALWHCMNJEWOF-LGJNPRDNSA-N
MW465.51 g/mol
LogP4.80
Rot. Bonds9

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide (PubChem CID 46300478) has the molecular formula C24H20FN3O4S and a molecular weight of 465.51 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
PubChem CID46300478
Molecular FormulaC24H20FN3O4S
Molecular Weight465.51 g/mol
Exact Mass465.12
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CSc2nc3ccccc3o2)ccc1OCc1ccccc1F
InChIInChI=1S/C24H20FN3O4S/c1-30-22-12-16(10-11-21(22)31-14-17-6-2-3-7-18(17)25)13-26-28-23(29)15-33-24-27-19-8-4-5-9-20(19)32-24/h2-13H,14-15H2,1H3,(H,28,29)/b26-13+
InChIKeyILALWHCMNJEWOF-LGJNPRDNSA-N
XLogP4.80
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(3,5-dimethylphenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 46300487
[4-[[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
CID 1001796
[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 5426340
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(4-chlorophenyl)methylideneamino]acetamide
CID 5408332
N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 110514772
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 44537677
N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046797
[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 7698046
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 39757047
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3-phenoxyphenyl)methylideneamino]acetamide
CID 1426884
N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 4258578
N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 3759775

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide (CID 46300478) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide is COc1cc(/C=N/NC(=O)CSc2nc3ccccc3o2)ccc1OCc1ccccc1F.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
The InChIKey is ILALWHCMNJEWOF-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H20FN3O4S/c1-30-22-12-16(10-11-21(22)31-14-17-6-2-3-7-18(17)25)13-26-28-23(29)15-33-24-27-19-8-4-5-9-20(19)32-24/h2-13H,14-15H2,1H3,(H,28,29)/b26-13+.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide has a molecular weight of 465.51 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 46300478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).