dimethyl-[2-[(2-methylsulfanylbenzoyl)-(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]azanium

C19H21N4O3S2+ — CID 7580232

IUPACdimethyl-[2-[(2-methylsulfanylbenzoyl)-(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]azanium
SMILESCSc1ccccc1C(=O)N(CC[NH+](C)C)c1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C19H20N4O3S2/c1-21(2)10-11-22(18(24)14-6-4-5-7-16(14)27-3)19-20-15-9-8-13(23(25)26)12-17(15)28-19/h4-9,12H,10-11H2,1-3H3/p+1
InChIKeyQYIMQKONKIHZSO-UHFFFAOYSA-O
MW417.54 g/mol
LogP2.72
Rot. Bonds7

About dimethyl-[2-[(2-methylsulfanylbenzoyl)-(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]azanium

dimethyl-[2-[(2-methylsulfanylbenzoyl)-(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]azanium (PubChem CID 7580232) has the molecular formula C19H21N4O3S2+ and a molecular weight of 417.54 g/mol. Its IUPAC name is dimethyl-[2-[(2-methylsulfanylbenzoyl)-(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[(2-methylsulfanylbenzoyl)-(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]azanium
PubChem CID7580232
Molecular FormulaC19H21N4O3S2+
Molecular Weight417.54 g/mol
Exact Mass417.10
IUPAC Namedimethyl-[2-[(2-methylsulfanylbenzoyl)-(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]azanium
SMILESCSc1ccccc1C(=O)N(CC[NH+](C)C)c1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C19H20N4O3S2/c1-21(2)10-11-22(18(24)14-6-4-5-7-16(14)27-3)19-20-15-9-8-13(23(25)26)12-17(15)28-19/h4-9,12H,10-11H2,1-3H3/p+1
InChIKeyQYIMQKONKIHZSO-UHFFFAOYSA-O
XLogP2.72
TPSA80.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(6-methoxy-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium
CID 7507376
2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]ethyl-dimethylazanium
CID 7507604
N-[2-(dimethylamino)ethyl]-2-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 18577251
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfanylbenzamide
CID 41045381
dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-methylsulfonylbenzoyl)amino]ethyl]azanium
CID 7580128
2-[(2-methoxybenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507275
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide;hydrochloride
CID 44927904
2-[(2-chlorobenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507427
2-[(6-ethyl-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium
CID 7507706
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-nitrobenzoyl)amino]ethyl-dimethylazanium
CID 7510848
2-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)benzamide
CID 41363588

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[(2-methylsulfanylbenzoyl)-(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]azanium?
The IUPAC name of dimethyl-[2-[(2-methylsulfanylbenzoyl)-(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]azanium (CID 7580232) is dimethyl-[2-[(2-methylsulfanylbenzoyl)-(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[(2-methylsulfanylbenzoyl)-(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[(2-methylsulfanylbenzoyl)-(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]azanium is CSc1ccccc1C(=O)N(CC[NH+](C)C)c1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of dimethyl-[2-[(2-methylsulfanylbenzoyl)-(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]azanium?
The InChIKey is QYIMQKONKIHZSO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N4O3S2/c1-21(2)10-11-22(18(24)14-6-4-5-7-16(14)27-3)19-20-15-9-8-13(23(25)26)12-17(15)28-19/h4-9,12H,10-11H2,1-3H3/p+1.
What are the key properties of dimethyl-[2-[(2-methylsulfanylbenzoyl)-(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]azanium?
dimethyl-[2-[(2-methylsulfanylbenzoyl)-(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]azanium has a molecular weight of 417.54 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[(2-methylsulfanylbenzoyl)-(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]azanium is sourced from PubChem (CID 7580232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).