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

C15H11ClN4O5S — CID 126106489

IUPACN-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)N/N=C\c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11ClN4O5S/c16-13-6-1-10(7-14(13)20(24)25)8-17-18-15(21)9-26-12-4-2-11(3-5-12)19(22)23/h1-8H,9H2,(H,18,21)/b17-8-
InChIKeyQDIJMWBJOLKEFY-IUXPMGMMSA-N
MW394.80 g/mol
LogP3.40
Rot. Bonds7

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

N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide (PubChem CID 126106489) has the molecular formula C15H11ClN4O5S and a molecular weight of 394.80 g/mol. Its IUPAC name is N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide
PubChem CID126106489
Molecular FormulaC15H11ClN4O5S
Molecular Weight394.80 g/mol
Exact Mass394.01
IUPAC NameN-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)N/N=C\c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11ClN4O5S/c16-13-6-1-10(7-14(13)20(24)25)8-17-18-15(21)9-26-12-4-2-11(3-5-12)19(22)23/h1-8H,9H2,(H,18,21)/b17-8-
InChIKeyQDIJMWBJOLKEFY-IUXPMGMMSA-N
XLogP3.40
TPSA127.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.80
LogP ≤ 53.40
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

N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-methoxyphenyl)sulfanylacetamide
CID 126105215
2-anilino-N-[(4-chloro-3-nitrophenyl)methylideneamino]acetamide
CID 679045
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6885856
N-[(Z)-(3-bromo-4-hydroxy-5-iodophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide
CID 137064628
2-(4-nitrophenyl)sulfanyl-N-[(E)-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 133170304
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 6885934
methyl N-[(4-chloro-3-nitrophenyl)methylideneamino]carbamate
CID 909430
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1125384
N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide
CID 4595952
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143782
N-benzyl-N'-[(4-chloro-3-nitrophenyl)methylideneamino]butanediamide
CID 3282009
N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3896969

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide?
The IUPAC name of N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide (CID 126106489) is N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide.
What is the SMILES notation for N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide?
The canonical SMILES for N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide is O=C(CSc1ccc([N+](=O)[O-])cc1)N/N=C\c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide?
The InChIKey is QDIJMWBJOLKEFY-IUXPMGMMSA-N. The full InChI is InChI=1S/C15H11ClN4O5S/c16-13-6-1-10(7-14(13)20(24)25)8-17-18-15(21)9-26-12-4-2-11(3-5-12)19(22)23/h1-8H,9H2,(H,18,21)/b17-8-.
What are the key properties of N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide?
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide has a molecular weight of 394.80 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide is sourced from PubChem (CID 126106489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).