N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

C17H16BrN3O3S — CID 92652489

IUPACN-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESC/C(=N/NC(=O)CSCc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrN3O3S/c1-12(14-4-6-15(18)7-5-14)19-20-17(22)11-25-10-13-2-8-16(9-3-13)21(23)24/h2-9H,10-11H2,1H3,(H,20,22)/b19-12-
InChIKeyNUZPRYZXYRIIKF-UNOMPAQXSA-N
MW422.30 g/mol
LogP4.13
Rot. Bonds7

About N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 92652489) has the molecular formula C17H16BrN3O3S and a molecular weight of 422.30 g/mol. Its IUPAC name is N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
PubChem CID92652489
Molecular FormulaC17H16BrN3O3S
Molecular Weight422.30 g/mol
Exact Mass421.01
IUPAC NameN-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESC/C(=N/NC(=O)CSCc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrN3O3S/c1-12(14-4-6-15(18)7-5-14)19-20-17(22)11-25-10-13-2-8-16(9-3-13)21(23)24/h2-9H,10-11H2,1H3,(H,20,22)/b19-12-
InChIKeyNUZPRYZXYRIIKF-UNOMPAQXSA-N
XLogP4.13
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 54.13
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-[(4-bromophenyl)methylsulfanyl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 4240241
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 3110497
N-[(E)-1-(3-iodophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 46501689
N-[(E)-1-(4-bromophenyl)ethylideneamino]-2-nitroacetamide
CID 51342256
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-(2,4-dinitrophenyl)acetamide
CID 6053942
N,N'-bis[1-(4-nitrophenyl)ethylideneamino]nonanediamide
CID 4631339
N,N'-bis[1-(4-nitrophenyl)ethylideneamino]decanediamide
CID 4631654
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[1-(4-nitrophenyl)ethylideneamino]acetamide
CID 4007814
N-[1-(4-bromophenyl)ethylideneamino]-4-nitroaniline
CID 607339
N-[1-(3-bromophenyl)ethylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 3306494
2-(4-nitrophenoxy)-N-[1-(4-nitrophenyl)ethylideneamino]acetamide
CID 3480695
2-(4-bromophenyl)-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]acetamide
CID 27524668

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (CID 92652489) is N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is C/C(=N/NC(=O)CSCc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1.
What is the InChIKey of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is NUZPRYZXYRIIKF-UNOMPAQXSA-N. The full InChI is InChI=1S/C17H16BrN3O3S/c1-12(14-4-6-15(18)7-5-14)19-20-17(22)11-25-10-13-2-8-16(9-3-13)21(23)24/h2-9H,10-11H2,1H3,(H,20,22)/b19-12-.
What are the key properties of N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 422.30 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 92652489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).