2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide

C17H16BrN3O3S — CID 6902022

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
SMILESCc1cc(SCC(=O)N/N=C/c2ccccc2[N+](=O)[O-])c(C)cc1Br
InChIInChI=1S/C17H16BrN3O3S/c1-11-8-16(12(2)7-14(11)18)25-10-17(22)20-19-9-13-5-3-4-6-15(13)21(23)24/h3-9H,10H2,1-2H3,(H,20,22)/b19-9+
InChIKeyNXGUCAFWVCXAHI-DJKKODMXSA-N
MW422.30 g/mol
LogP4.22
Rot. Bonds6

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide (PubChem CID 6902022) has the molecular formula C17H16BrN3O3S and a molecular weight of 422.30 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
PubChem CID6902022
Molecular FormulaC17H16BrN3O3S
Molecular Weight422.30 g/mol
Exact Mass421.01
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
SMILESCc1cc(SCC(=O)N/N=C/c2ccccc2[N+](=O)[O-])c(C)cc1Br
InChIInChI=1S/C17H16BrN3O3S/c1-11-8-16(12(2)7-14(11)18)25-10-17(22)20-19-9-13-5-3-4-6-15(13)21(23)24/h3-9H,10H2,1-2H3,(H,20,22)/b19-9+
InChIKeyNXGUCAFWVCXAHI-DJKKODMXSA-N
XLogP4.22
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylphenyl)methylsulfanyl]-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 689763
N-[(2-nitrophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 790794
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 2344852
2-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5414501
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 6900774
N-[(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 796751
N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 6894812
2-(2-methylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 966530
2-(4-bromophenyl)-2-hydroxy-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 4281066
2-(3,5-dimethylphenoxy)-N-[(2-nitrophenyl)methylideneamino]acetamide
CID 966519
(4R)-4-hydroxy-N-[(Z)-(2-nitrophenyl)methylideneamino]-4-phenylbutanamide
CID 94833743
2-(1,3-dihydroisoindol-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 126228664

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide (CID 6902022) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide is Cc1cc(SCC(=O)N/N=C/c2ccccc2[N+](=O)[O-])c(C)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide?
The InChIKey is NXGUCAFWVCXAHI-DJKKODMXSA-N. The full InChI is InChI=1S/C17H16BrN3O3S/c1-11-8-16(12(2)7-14(11)18)25-10-17(22)20-19-9-13-5-3-4-6-15(13)21(23)24/h3-9H,10H2,1-2H3,(H,20,22)/b19-9+.
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide has a molecular weight of 422.30 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 6902022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).