2-[1,3-benzothiazol-2-yl-(4-nitrobenzoyl)amino]ethyl-diethylazanium

C20H23N4O3S+ — CID 7577344

IUPAC2-[1,3-benzothiazol-2-yl-(4-nitrobenzoyl)amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1
InChIInChI=1S/C20H22N4O3S/c1-3-22(4-2)13-14-23(20-21-17-7-5-6-8-18(17)28-20)19(25)15-9-11-16(12-10-15)24(26)27/h5-12H,3-4,13-14H2,1-2H3/p+1
InChIKeyUTRZQIUPOQIILY-UHFFFAOYSA-O
MW399.50 g/mol
LogP2.78
Rot. Bonds8

About 2-[1,3-benzothiazol-2-yl-(4-nitrobenzoyl)amino]ethyl-diethylazanium

2-[1,3-benzothiazol-2-yl-(4-nitrobenzoyl)amino]ethyl-diethylazanium (PubChem CID 7577344) has the molecular formula C20H23N4O3S+ and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-[1,3-benzothiazol-2-yl-(4-nitrobenzoyl)amino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[1,3-benzothiazol-2-yl-(4-nitrobenzoyl)amino]ethyl-diethylazanium
PubChem CID7577344
Molecular FormulaC20H23N4O3S+
Molecular Weight399.50 g/mol
Exact Mass399.15
IUPAC Name2-[1,3-benzothiazol-2-yl-(4-nitrobenzoyl)amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1
InChIInChI=1S/C20H22N4O3S/c1-3-22(4-2)13-14-23(20-21-17-7-5-6-8-18(17)28-20)19(25)15-9-11-16(12-10-15)24(26)27/h5-12H,3-4,13-14H2,1-2H3/p+1
InChIKeyUTRZQIUPOQIILY-UHFFFAOYSA-O
XLogP2.78
TPSA80.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-4-nitrobenzamide
CID 7733341
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,5-dinitrobenzamide
CID 41026996
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dinitrobenzamide
CID 41026835
2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]ethyl-dimethylazanium
CID 7507604
2-[1,3-benzothiazol-2-yl(2,2-dimethylpropanoyl)amino]ethyl-diethylazanium
CID 7294759
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide
CID 41345232
3-[(4-fluoro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]propyl-dimethylazanium
CID 7512419
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-nitrobenzamide
CID 18563986
2-[[4-(dimethylamino)benzoyl]-(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7489865
2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-methoxybenzoyl)amino]ethyl-diethylazanium
CID 7511394
2-[(4-acetylbenzoyl)-(4-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511547
N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride
CID 44923033

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzothiazol-2-yl-(4-nitrobenzoyl)amino]ethyl-diethylazanium?
The IUPAC name of 2-[1,3-benzothiazol-2-yl-(4-nitrobenzoyl)amino]ethyl-diethylazanium (CID 7577344) is 2-[1,3-benzothiazol-2-yl-(4-nitrobenzoyl)amino]ethyl-diethylazanium.
What is the SMILES notation for 2-[1,3-benzothiazol-2-yl-(4-nitrobenzoyl)amino]ethyl-diethylazanium?
The canonical SMILES for 2-[1,3-benzothiazol-2-yl-(4-nitrobenzoyl)amino]ethyl-diethylazanium is CC[NH+](CC)CCN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1.
What is the InChIKey of 2-[1,3-benzothiazol-2-yl-(4-nitrobenzoyl)amino]ethyl-diethylazanium?
The InChIKey is UTRZQIUPOQIILY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N4O3S/c1-3-22(4-2)13-14-23(20-21-17-7-5-6-8-18(17)28-20)19(25)15-9-11-16(12-10-15)24(26)27/h5-12H,3-4,13-14H2,1-2H3/p+1.
What are the key properties of 2-[1,3-benzothiazol-2-yl-(4-nitrobenzoyl)amino]ethyl-diethylazanium?
2-[1,3-benzothiazol-2-yl-(4-nitrobenzoyl)amino]ethyl-diethylazanium has a molecular weight of 399.50 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzothiazol-2-yl-(4-nitrobenzoyl)amino]ethyl-diethylazanium is sourced from PubChem (CID 7577344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).