N-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide

C17H14N4O4S — CID 117071547

IUPACN-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
SMILESC/C(=N\NC(=O)Cn1c(=O)sc2ccccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O4S/c1-11(12-5-4-6-13(9-12)21(24)25)18-19-16(22)10-20-14-7-2-3-8-15(14)26-17(20)23/h2-9H,10H2,1H3,(H,19,22)/b18-11+
InChIKeyMVEAMVRRCMUMNQ-WOJGMQOQSA-N
MW370.39 g/mol
LogP2.51
Rot. Bonds5

About N-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide

N-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide (PubChem CID 117071547) has the molecular formula C17H14N4O4S and a molecular weight of 370.39 g/mol. Its IUPAC name is N-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
PubChem CID117071547
Molecular FormulaC17H14N4O4S
Molecular Weight370.39 g/mol
Exact Mass370.07
IUPAC NameN-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
SMILESC/C(=N\NC(=O)Cn1c(=O)sc2ccccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H14N4O4S/c1-11(12-5-4-6-13(9-12)21(24)25)18-19-16(22)10-20-14-7-2-3-8-15(14)26-17(20)23/h2-9H,10H2,1H3,(H,19,22)/b18-11+
InChIKeyMVEAMVRRCMUMNQ-WOJGMQOQSA-N
XLogP2.51
TPSA106.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 52.51
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,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047
4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-4-oxobutanoic acid
CID 3478000
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
N'-[1-(3-nitrophenyl)ethylideneamino]-N-phenylbutanediamide
CID 3495200
ethyl 3-(3-nitrophenyl)-3-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]propanoate;hydrochloride
CID 90485620
2-(4-ethylphenyl)-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 126369200
2-(3,4-dimethylphenyl)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 4014223
2-(2-methylphenoxy)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 5404940
2-(2-fluorophenoxy)-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 7934903
2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 2875260
N-[(E)-(2-chlorophenyl)methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 10665227
2-(3,5-dimethylphenoxy)-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 927162

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?
The IUPAC name of N-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide (CID 117071547) is N-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide.
What is the SMILES notation for N-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?
The canonical SMILES for N-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide is C/C(=N\NC(=O)Cn1c(=O)sc2ccccc21)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?
The InChIKey is MVEAMVRRCMUMNQ-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H14N4O4S/c1-11(12-5-4-6-13(9-12)21(24)25)18-19-16(22)10-20-14-7-2-3-8-15(14)26-17(20)23/h2-9H,10H2,1H3,(H,19,22)/b18-11+.
What are the key properties of N-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?
N-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide has a molecular weight of 370.39 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3-nitrophenyl)ethylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide is sourced from PubChem (CID 117071547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).