2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium

C20H23N4O3S+ — CID 7510848

IUPAC2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium
SMILESCc1cc(C)c2nc(N(CC[NH+](C)C)C(=O)c3ccccc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C20H22N4O3S/c1-13-11-14(2)18-17(12-13)28-20(21-18)23(10-9-22(3)4)19(25)15-7-5-6-8-16(15)24(26)27/h5-8,11-12H,9-10H2,1-4H3/p+1
InChIKeyFOUTVIADFLCGJS-UHFFFAOYSA-O
MW399.50 g/mol
LogP2.61
Rot. Bonds6

About 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium

2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium (PubChem CID 7510848) has the molecular formula C20H23N4O3S+ and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium
PubChem CID7510848
Molecular FormulaC20H23N4O3S+
Molecular Weight399.50 g/mol
Exact Mass399.15
IUPAC Name2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium
SMILESCc1cc(C)c2nc(N(CC[NH+](C)C)C(=O)c3ccccc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C20H22N4O3S/c1-13-11-14(2)18-17(12-13)28-20(21-18)23(10-9-22(3)4)19(25)15-7-5-6-8-16(15)24(26)27/h5-8,11-12H,9-10H2,1-4H3/p+1
InChIKeyFOUTVIADFLCGJS-UHFFFAOYSA-O
XLogP2.61
TPSA80.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.61
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

dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl]azanium
CID 7507829
2-[(2-chlorobenzoyl)-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7510796
2-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium
CID 7510934
2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-oxochromene-3-carbonyl)amino]ethyl-dimethylazanium
CID 7510838
2-[(6-methoxy-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium
CID 7507376
3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-methoxybenzoyl)amino]propyl-dimethylazanium
CID 7512760
2-[acetyl-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7510786
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 7510762
2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium
CID 7580358
2-[[4-(diethylamino)benzoyl]-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7489852
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
CID 43961614
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl]azanium
CID 7507800

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium (CID 7510848) is 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium is Cc1cc(C)c2nc(N(CC[NH+](C)C)C(=O)c3ccccc3[N+](=O)[O-])sc2c1.
What is the InChIKey of 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium?
The InChIKey is FOUTVIADFLCGJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N4O3S/c1-13-11-14(2)18-17(12-13)28-20(21-18)23(10-9-22(3)4)19(25)15-7-5-6-8-16(15)24(26)27/h5-8,11-12H,9-10H2,1-4H3/p+1.
What are the key properties of 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium?
2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium has a molecular weight of 399.50 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7510848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).