3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-nitrophenyl)methylideneamino]amino]propanenitrile

C17H13N5O4S — CID 21229809

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-nitrophenyl)methylideneamino]amino]propanenitrile
SMILESN#CCCN(/N=C/c1ccc([N+](=O)[O-])cc1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H13N5O4S/c18-10-3-11-21(19-12-13-6-8-14(9-7-13)22(23)24)17-15-4-1-2-5-16(15)27(25,26)20-17/h1-2,4-9,12H,3,11H2/b19-12+
InChIKeyZNBXCEXHZGXLEG-XDHOZWIPSA-N
MW383.39 g/mol
LogP2.29
Rot. Bonds5

About 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-nitrophenyl)methylideneamino]amino]propanenitrile

3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-nitrophenyl)methylideneamino]amino]propanenitrile (PubChem CID 21229809) has the molecular formula C17H13N5O4S and a molecular weight of 383.39 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-nitrophenyl)methylideneamino]amino]propanenitrile.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-nitrophenyl)methylideneamino]amino]propanenitrile
PubChem CID21229809
Molecular FormulaC17H13N5O4S
Molecular Weight383.39 g/mol
Exact Mass383.07
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-nitrophenyl)methylideneamino]amino]propanenitrile
SMILESN#CCCN(/N=C/c1ccc([N+](=O)[O-])cc1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H13N5O4S/c18-10-3-11-21(19-12-13-6-8-14(9-7-13)22(23)24)17-15-4-1-2-5-16(15)27(25,26)20-17/h1-2,4-9,12H,3,11H2/b19-12+
InChIKeyZNBXCEXHZGXLEG-XDHOZWIPSA-N
XLogP2.29
TPSA129.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 52.29
H-Bond Donors ≤ 50
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

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(4-methoxyphenyl)methylideneamino]amino]ethyl 4-nitrobenzoate
CID 94849331
3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(2-methoxyphenyl)methylideneamino]amino]propanenitrile
CID 4275173
N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]amino]propanamide
CID 6120214
N-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]-1,1-dioxo-1,2-benzothiazol-3-amine
CID 6187283
2-[[(5-bromofuran-2-yl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol
CID 3665039
4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-ethylhydrazinylidene]methyl]-2-methoxyphenol
CID 137211792
N-tert-butyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(pyridin-3-ylmethylideneamino)amino]propanamide
CID 5074616
1-[(E)-(4-chlorophenyl)methylideneamino]-1-(2-cyanoethyl)-3-(4-nitrophenyl)urea
CID 134113074
3-[(1,3-benzodioxol-5-ylmethylideneamino)-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-tert-butylpropanamide
CID 3291229
2-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylanilino)ethyl 4-nitrobenzoate
CID 21213702
6-nitro-1,1-dioxo-N,N-bis(2-phenoxyethyl)-1,2-benzothiazol-3-amine
CID 71296474
N'-(2-cyanoethyl)-N'-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-(1,3-dioxoisoindol-2-yl)acetohydrazide
CID 3271353

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-nitrophenyl)methylideneamino]amino]propanenitrile?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-nitrophenyl)methylideneamino]amino]propanenitrile (CID 21229809) is 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-nitrophenyl)methylideneamino]amino]propanenitrile.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-nitrophenyl)methylideneamino]amino]propanenitrile?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-nitrophenyl)methylideneamino]amino]propanenitrile is N#CCCN(/N=C/c1ccc([N+](=O)[O-])cc1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-nitrophenyl)methylideneamino]amino]propanenitrile?
The InChIKey is ZNBXCEXHZGXLEG-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H13N5O4S/c18-10-3-11-21(19-12-13-6-8-14(9-7-13)22(23)24)17-15-4-1-2-5-16(15)27(25,26)20-17/h1-2,4-9,12H,3,11H2/b19-12+.
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-nitrophenyl)methylideneamino]amino]propanenitrile?
3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-nitrophenyl)methylideneamino]amino]propanenitrile has a molecular weight of 383.39 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-nitrophenyl)methylideneamino]amino]propanenitrile is sourced from PubChem (CID 21229809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).