N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide

C16H14ClN3O4S — CID 126105215

IUPACN-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide
SMILESCOc1ccc(SCC(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H14ClN3O4S/c1-24-12-3-5-13(6-4-12)25-10-16(21)19-18-9-11-2-7-14(17)15(8-11)20(22)23/h2-9H,10H2,1H3,(H,19,21)/b18-9+
InChIKeyQZDRCXQMILPJQW-GIJQJNRQSA-N
MW379.83 g/mol
LogP3.50
Rot. Bonds7

About N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide

N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide (PubChem CID 126105215) has the molecular formula C16H14ClN3O4S and a molecular weight of 379.83 g/mol. Its IUPAC name is N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide
PubChem CID126105215
Molecular FormulaC16H14ClN3O4S
Molecular Weight379.83 g/mol
Exact Mass379.04
IUPAC NameN-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide
SMILESCOc1ccc(SCC(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H14ClN3O4S/c1-24-12-3-5-13(6-4-12)25-10-16(21)19-18-9-11-2-7-14(17)15(8-11)20(22)23/h2-9H,10H2,1H3,(H,19,21)/b18-9+
InChIKeyQZDRCXQMILPJQW-GIJQJNRQSA-N
XLogP3.50
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.83
LogP ≤ 53.50
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

N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide
CID 126106489
N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3277109
2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methylideneamino]acetamide
CID 689942
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 6868061
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3-methoxyphenyl)acetamide
CID 126103968
methyl N-[(4-chloro-3-nitrophenyl)methylideneamino]carbamate
CID 909430
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 6895231
2-anilino-N-[(4-chloro-3-nitrophenyl)methylideneamino]acetamide
CID 679045
N'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 135842138
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-naphthalen-2-yloxypropanamide
CID 4939956
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6885856
N-[(E)-3-[(2Z)-2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 92847413

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide?
The IUPAC name of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide (CID 126105215) is N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide?
The canonical SMILES for N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide is COc1ccc(SCC(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide?
The InChIKey is QZDRCXQMILPJQW-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H14ClN3O4S/c1-24-12-3-5-13(6-4-12)25-10-16(21)19-18-9-11-2-7-14(17)15(8-11)20(22)23/h2-9H,10H2,1H3,(H,19,21)/b18-9+.
What are the key properties of N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide?
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide has a molecular weight of 379.83 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide is sourced from PubChem (CID 126105215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).