methyl 4-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzoate

C23H19N3O5S — CID 126127007

IUPACmethyl 4-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzoate
SMILESCOC(=O)c1ccc(/N=C/c2ccc(Sc3ccccc3NC(C)=O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H19N3O5S/c1-15(27)25-19-5-3-4-6-21(19)32-22-12-7-16(13-20(22)26(29)30)14-24-18-10-8-17(9-11-18)23(28)31-2/h3-14H,1-2H3,(H,25,27)/b24-14+
InChIKeyVSVQRYGKDSRMSV-ZVHZXABRSA-N
MW449.49 g/mol
LogP5.24
Rot. Bonds7

About methyl 4-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzoate

methyl 4-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzoate (PubChem CID 126127007) has the molecular formula C23H19N3O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is methyl 4-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzoate
PubChem CID126127007
Molecular FormulaC23H19N3O5S
Molecular Weight449.49 g/mol
Exact Mass449.10
IUPAC Namemethyl 4-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzoate
SMILESCOC(=O)c1ccc(/N=C/c2ccc(Sc3ccccc3NC(C)=O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H19N3O5S/c1-15(27)25-19-5-3-4-6-21(19)32-22-12-7-16(13-20(22)26(29)30)14-24-18-10-8-17(9-11-18)23(28)31-2/h3-14H,1-2H3,(H,25,27)/b24-14+
InChIKeyVSVQRYGKDSRMSV-ZVHZXABRSA-N
XLogP5.24
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.49
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-acetamido-N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4027376
4-acetamido-N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 124551903
N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 4550666
methyl 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoate
CID 137171985
N-[2-[2-[(4-methoxyphenyl)iminomethyl]-4-nitrophenyl]sulfanylphenyl]acetamide
CID 126124279
N-[2-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-2-nitrophenyl]sulfanylphenyl]acetamide
CID 126115988
methyl 2-[4-[(Z)-methoxyiminomethyl]-2-nitrophenyl]sulfanylbenzoate
CID 6172332
N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dichlorobenzamide
CID 126126526
N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 126125955
[4-[[4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]phenyl]iminomethyl]-2-nitrophenyl] 4-methoxybenzoate
CID 5036166
[4-[(4-methylphenyl)iminomethyl]-2-nitrophenyl] benzoate
CID 1244187
N-[4-[(4-bromo-3-nitrophenyl)methylideneamino]phenyl]acetamide
CID 3598154

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzoate?
The IUPAC name of methyl 4-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzoate (CID 126127007) is methyl 4-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzoate.
What is the SMILES notation for methyl 4-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzoate?
The canonical SMILES for methyl 4-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzoate is COC(=O)c1ccc(/N=C/c2ccc(Sc3ccccc3NC(C)=O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of methyl 4-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzoate?
The InChIKey is VSVQRYGKDSRMSV-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H19N3O5S/c1-15(27)25-19-5-3-4-6-21(19)32-22-12-7-16(13-20(22)26(29)30)14-24-18-10-8-17(9-11-18)23(28)31-2/h3-14H,1-2H3,(H,25,27)/b24-14+.
What are the key properties of methyl 4-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzoate?
methyl 4-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzoate has a molecular weight of 449.49 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzoate is sourced from PubChem (CID 126127007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).