2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide

C23H20ClN3O4S — CID 5029805

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESO=C(CSCc1ccccc1Cl)NN=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H20ClN3O4S/c24-22-4-2-1-3-19(22)15-32-16-23(28)26-25-13-17-7-11-21(12-8-17)31-14-18-5-9-20(10-6-18)27(29)30/h1-13H,14-16H2,(H,26,28)
InChIKeyYZNUBRIALBMCLW-UHFFFAOYSA-N
MW469.95 g/mol
LogP5.21
Rot. Bonds10

About 2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide

2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 5029805) has the molecular formula C23H20ClN3O4S and a molecular weight of 469.95 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID5029805
Molecular FormulaC23H20ClN3O4S
Molecular Weight469.95 g/mol
Exact Mass469.09
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESO=C(CSCc1ccccc1Cl)NN=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H20ClN3O4S/c24-22-4-2-1-3-19(22)15-32-16-23(28)26-25-13-17-7-11-21(12-8-17)31-14-18-5-9-20(10-6-18)27(29)30/h1-13H,14-16H2,(H,26,28)
InChIKeyYZNUBRIALBMCLW-UHFFFAOYSA-N
XLogP5.21
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.95
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 5029801
N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 6167073
N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 21370508
N-(2,3-dichlorophenyl)-N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 4666995
2-[(2-methylphenyl)methylsulfanyl]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6288693
N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 94847972
2-anilino-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126380906
2-benzylsulfanyl-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 94849963
4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 4534000
2-[(2-chlorophenyl)methylsulfanyl]-N-[(3,4-dichlorophenyl)methylideneamino]acetamide
CID 2247274
2-(4-nitrophenyl)-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4525378
1-(2-methylphenyl)-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]urea
CID 4546074

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 5029805) is 2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is O=C(CSCc1ccccc1Cl)NN=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is YZNUBRIALBMCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O4S/c24-22-4-2-1-3-19(22)15-32-16-23(28)26-25-13-17-7-11-21(12-8-17)31-14-18-5-9-20(10-6-18)27(29)30/h1-13H,14-16H2,(H,26,28).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide?
2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 469.95 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 5029805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).