N-[(E)-anthracen-9-ylmethylideneamino]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide

C24H17N3O2S — CID 6865246

IUPACN-[(E)-anthracen-9-ylmethylideneamino]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
SMILESO=C(CSc1nc2ccccc2o1)N/N=C/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C24H17N3O2S/c28-23(15-30-24-26-21-11-5-6-12-22(21)29-24)27-25-14-20-18-9-3-1-7-16(18)13-17-8-2-4-10-19(17)20/h1-14H,15H2,(H,27,28)/b25-14+
InChIKeyYRSJIMSXTYOQTN-AFUMVMLFSA-N
MW411.49 g/mol
LogP5.38
Rot. Bonds5

About N-[(E)-anthracen-9-ylmethylideneamino]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide

N-[(E)-anthracen-9-ylmethylideneamino]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide (PubChem CID 6865246) has the molecular formula C24H17N3O2S and a molecular weight of 411.49 g/mol. Its IUPAC name is N-[(E)-anthracen-9-ylmethylideneamino]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(E)-anthracen-9-ylmethylideneamino]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
PubChem CID6865246
Molecular FormulaC24H17N3O2S
Molecular Weight411.49 g/mol
Exact Mass411.10
IUPAC NameN-[(E)-anthracen-9-ylmethylideneamino]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
SMILESO=C(CSc1nc2ccccc2o1)N/N=C/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C24H17N3O2S/c28-23(15-30-24-26-21-11-5-6-12-22(21)29-24)27-25-14-20-18-9-3-1-7-16(18)13-17-8-2-4-10-19(17)20/h1-14H,15H2,(H,27,28)/b25-14+
InChIKeyYRSJIMSXTYOQTN-AFUMVMLFSA-N
XLogP5.38
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.49
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2,6-dichlorophenyl)methylideneamino]acetamide
CID 1417656
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-bromophenyl)methylideneamino]acetamide
CID 1418545
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(2-chlorophenyl)methylideneamino]acetamide
CID 5394849
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2-methylphenyl)methylideneamino]acetamide
CID 935297
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(4-chlorophenyl)methylideneamino]acetamide
CID 5408332
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-furan-2-ylmethylideneamino]acetamide
CID 6865426
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2,4-dichlorophenyl)methylideneamino]acetamide
CID 1388822
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136803400
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 5418808
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]acetamide
CID 6880770
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3-phenoxyphenyl)methylideneamino]acetamide
CID 1426884
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135659003

Frequently Asked Questions

What is the IUPAC name of N-[(E)-anthracen-9-ylmethylideneamino]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide?
The IUPAC name of N-[(E)-anthracen-9-ylmethylideneamino]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide (CID 6865246) is N-[(E)-anthracen-9-ylmethylideneamino]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(E)-anthracen-9-ylmethylideneamino]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide?
The canonical SMILES for N-[(E)-anthracen-9-ylmethylideneamino]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide is O=C(CSc1nc2ccccc2o1)N/N=C/c1c2ccccc2cc2ccccc12.
What is the InChIKey of N-[(E)-anthracen-9-ylmethylideneamino]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide?
The InChIKey is YRSJIMSXTYOQTN-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H17N3O2S/c28-23(15-30-24-26-21-11-5-6-12-22(21)29-24)27-25-14-20-18-9-3-1-7-16(18)13-17-8-2-4-10-19(17)20/h1-14H,15H2,(H,27,28)/b25-14+.
What are the key properties of N-[(E)-anthracen-9-ylmethylideneamino]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide?
N-[(E)-anthracen-9-ylmethylideneamino]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide has a molecular weight of 411.49 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-anthracen-9-ylmethylideneamino]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide is sourced from PubChem (CID 6865246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).