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

C19H21N4O4S+ — CID 7507376

IUPAC2-[(6-methoxy-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium
SMILESCOc1ccc2nc(N(CC[NH+](C)C)C(=O)c3ccccc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C19H20N4O4S/c1-21(2)10-11-22(18(24)14-6-4-5-7-16(14)23(25)26)19-20-15-9-8-13(27-3)12-17(15)28-19/h4-9,12H,10-11H2,1-3H3/p+1
InChIKeySWJAGIMYHGKZNB-UHFFFAOYSA-O
MW401.47 g/mol
LogP2.00
Rot. Bonds7

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

2-[(6-methoxy-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium (PubChem CID 7507376) has the molecular formula C19H21N4O4S+ and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[(6-methoxy-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(6-methoxy-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium
PubChem CID7507376
Molecular FormulaC19H21N4O4S+
Molecular Weight401.47 g/mol
Exact Mass401.13
IUPAC Name2-[(6-methoxy-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium
SMILESCOc1ccc2nc(N(CC[NH+](C)C)C(=O)c3ccccc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C19H20N4O4S/c1-21(2)10-11-22(18(24)14-6-4-5-7-16(14)23(25)26)19-20-15-9-8-13(27-3)12-17(15)28-19/h4-9,12H,10-11H2,1-3H3/p+1
InChIKeySWJAGIMYHGKZNB-UHFFFAOYSA-O
XLogP2.00
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.00
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)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium
CID 7507353
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
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl]azanium
CID 7507829
2-[(2-fluorobenzoyl)-(5-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7510682
2-[(2-methoxybenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507275
dimethyl-[2-[(2-methylsulfanylbenzoyl)-(6-nitro-1,3-benzothiazol-2-yl)amino]ethyl]azanium
CID 7580232
2-[(2-chlorobenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-diethylazanium
CID 7511226
2-[(2-chlorobenzoyl)-(6-ethoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507427
2-[(4-ethoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507385
2-[(4-tert-butylbenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507378
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide
CID 41348084

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(6-methoxy-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium (CID 7507376) is 2-[(6-methoxy-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(6-methoxy-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(6-methoxy-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium is COc1ccc2nc(N(CC[NH+](C)C)C(=O)c3ccccc3[N+](=O)[O-])sc2c1.
What is the InChIKey of 2-[(6-methoxy-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium?
The InChIKey is SWJAGIMYHGKZNB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N4O4S/c1-21(2)10-11-22(18(24)14-6-4-5-7-16(14)23(25)26)19-20-15-9-8-13(27-3)12-17(15)28-19/h4-9,12H,10-11H2,1-3H3/p+1.
What are the key properties of 2-[(6-methoxy-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium?
2-[(6-methoxy-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium has a molecular weight of 401.47 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7507376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).