N-[(E)-1-(3-iodophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

C17H16IN3O3S — CID 46501689

IUPACN-[(E)-1-(3-iodophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESC/C(=N\NC(=O)CSCc1ccc([N+](=O)[O-])cc1)c1cccc(I)c1
InChIInChI=1S/C17H16IN3O3S/c1-12(14-3-2-4-15(18)9-14)19-20-17(22)11-25-10-13-5-7-16(8-6-13)21(23)24/h2-9H,10-11H2,1H3,(H,20,22)/b19-12+
InChIKeyRVPNSMCXRWDOJC-XDHOZWIPSA-N
MW469.30 g/mol
LogP3.97
Rot. Bonds7

About N-[(E)-1-(3-iodophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide

N-[(E)-1-(3-iodophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 46501689) has the molecular formula C17H16IN3O3S and a molecular weight of 469.30 g/mol. Its IUPAC name is N-[(E)-1-(3-iodophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-1-(3-iodophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
PubChem CID46501689
Molecular FormulaC17H16IN3O3S
Molecular Weight469.30 g/mol
Exact Mass469.00
IUPAC NameN-[(E)-1-(3-iodophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESC/C(=N\NC(=O)CSCc1ccc([N+](=O)[O-])cc1)c1cccc(I)c1
InChIInChI=1S/C17H16IN3O3S/c1-12(14-3-2-4-15(18)9-14)19-20-17(22)11-25-10-13-5-7-16(8-6-13)21(23)24/h2-9H,10-11H2,1H3,(H,20,22)/b19-12+
InChIKeyRVPNSMCXRWDOJC-XDHOZWIPSA-N
XLogP3.97
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.30
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(Z)-1-(4-bromophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 92652489
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 3110497
N'-[1-(3-iodophenyl)ethenyl]-2-[(4-nitrophenyl)methylsulfanyl]acetohydrazide
CID 4226401
N-[1-(3-bromophenyl)ethylideneamino]-2-[(4-chlorophenyl)methylsulfanyl]acetamide
CID 3306494
2-(4-ethylphenyl)-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 126369200
4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-4-oxobutanoic acid
CID 3478000
N-(1-naphthalen-2-ylethylideneamino)-2-(4-nitrophenyl)acetamide
CID 5201296
2-(3,4-dimethylphenyl)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 4014223
N,N'-bis[1-(4-nitrophenyl)ethylideneamino]decanediamide
CID 4631654
N,N'-bis[1-(4-nitrophenyl)ethylideneamino]nonanediamide
CID 4631339
N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3-iodophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-[(E)-1-(3-iodophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide (CID 46501689) is N-[(E)-1-(3-iodophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-[(E)-1-(3-iodophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-[(E)-1-(3-iodophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is C/C(=N\NC(=O)CSCc1ccc([N+](=O)[O-])cc1)c1cccc(I)c1.
What is the InChIKey of N-[(E)-1-(3-iodophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is RVPNSMCXRWDOJC-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H16IN3O3S/c1-12(14-3-2-4-15(18)9-14)19-20-17(22)11-25-10-13-5-7-16(8-6-13)21(23)24/h2-9H,10-11H2,1H3,(H,20,22)/b19-12+.
What are the key properties of N-[(E)-1-(3-iodophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
N-[(E)-1-(3-iodophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 469.30 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3-iodophenyl)ethylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 46501689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).