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

C19H21N4O3S+ — CID 7507829

IUPACdimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl]azanium
SMILESCc1cccc2sc(N(CC[NH+](C)C)C(=O)c3ccccc3[N+](=O)[O-])nc12
InChIInChI=1S/C19H20N4O3S/c1-13-7-6-10-16-17(13)20-19(27-16)22(12-11-21(2)3)18(24)14-8-4-5-9-15(14)23(25)26/h4-10H,11-12H2,1-3H3/p+1
InChIKeyXIFLESUKZSOKHH-UHFFFAOYSA-O
MW385.47 g/mol
LogP2.30
Rot. Bonds6

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

dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl]azanium (PubChem CID 7507829) has the molecular formula C19H21N4O3S+ and a molecular weight of 385.47 g/mol. Its IUPAC name is dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl]azanium
PubChem CID7507829
Molecular FormulaC19H21N4O3S+
Molecular Weight385.47 g/mol
Exact Mass385.13
IUPAC Namedimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl]azanium
SMILESCc1cccc2sc(N(CC[NH+](C)C)C(=O)c3ccccc3[N+](=O)[O-])nc12
InChIInChI=1S/C19H20N4O3S/c1-13-7-6-10-16-17(13)20-19(27-16)22(12-11-21(2)3)18(24)14-8-4-5-9-15(14)23(25)26/h4-10H,11-12H2,1-3H3/p+1
InChIKeyXIFLESUKZSOKHH-UHFFFAOYSA-O
XLogP2.30
TPSA80.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.30
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

2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium
CID 7510848
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(5-nitrothiophene-2-carbonyl)amino]ethyl]azanium
CID 7507800
N-(4-methyl-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 18572522
2-[(5,7-dimethyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium
CID 7510934
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 7510762
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 7508100
2-[(6-methoxy-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium
CID 7507376
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(naphthalene-2-carbonyl)amino]ethyl]azanium
CID 7507839
2-[(4-fluorobenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507771
N-[2-(diethylamino)ethyl]-2-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7511493
3-[(2,4-dimethylbenzoyl)-(4-methyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium
CID 7512313
2-[(2-chlorobenzoyl)-(4-fluoro-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7508037

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl]azanium?
The IUPAC name of dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl]azanium (CID 7507829) is dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl]azanium is Cc1cccc2sc(N(CC[NH+](C)C)C(=O)c3ccccc3[N+](=O)[O-])nc12.
What is the InChIKey of dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl]azanium?
The InChIKey is XIFLESUKZSOKHH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N4O3S/c1-13-7-6-10-16-17(13)20-19(27-16)22(12-11-21(2)3)18(24)14-8-4-5-9-15(14)23(25)26/h4-10H,11-12H2,1-3H3/p+1.
What are the key properties of dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl]azanium?
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl]azanium has a molecular weight of 385.47 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl]azanium is sourced from PubChem (CID 7507829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).