2-[(6-methoxy-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium

C17H19N4O5S+ — CID 7507353

IUPAC2-[(6-methoxy-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium
SMILESCOc1ccc2nc(N(CC[NH+](C)C)C(=O)c3ccc([N+](=O)[O-])o3)sc2c1
InChIInChI=1S/C17H18N4O5S/c1-19(2)8-9-20(16(22)13-6-7-15(26-13)21(23)24)17-18-12-5-4-11(25-3)10-14(12)27-17/h4-7,10H,8-9H2,1-3H3/p+1
InChIKeyCNGLGOHOCCHUAL-UHFFFAOYSA-O
MW391.43 g/mol
LogP1.60
Rot. Bonds7

About 2-[(6-methoxy-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium

2-[(6-methoxy-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium (PubChem CID 7507353) has the molecular formula C17H19N4O5S+ and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[(6-methoxy-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(6-methoxy-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium
PubChem CID7507353
Molecular FormulaC17H19N4O5S+
Molecular Weight391.43 g/mol
Exact Mass391.11
IUPAC Name2-[(6-methoxy-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium
SMILESCOc1ccc2nc(N(CC[NH+](C)C)C(=O)c3ccc([N+](=O)[O-])o3)sc2c1
InChIInChI=1S/C17H18N4O5S/c1-19(2)8-9-20(16(22)13-6-7-15(26-13)21(23)24)17-18-12-5-4-11(25-3)10-14(12)27-17/h4-7,10H,8-9H2,1-3H3/p+1
InChIKeyCNGLGOHOCCHUAL-UHFFFAOYSA-O
XLogP1.60
TPSA103.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-ethyl-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium
CID 7507706
2-[(6-methoxy-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium
CID 7507376
5-bromo-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 43960882
2-[(4-butoxybenzoyl)-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507341
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 7511177
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-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrofuran-2-carboxamide
CID 29137996
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitrofuran-2-carboxamide
CID 41344097
2-[[2-(2,4-dimethylphenyl)acetyl]-(6-methoxy-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 8670523
N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 7615794
2-[(3-methoxybenzoyl)-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507220

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(6-methoxy-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium (CID 7507353) is 2-[(6-methoxy-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(6-methoxy-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(6-methoxy-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium is COc1ccc2nc(N(CC[NH+](C)C)C(=O)c3ccc([N+](=O)[O-])o3)sc2c1.
What is the InChIKey of 2-[(6-methoxy-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium?
The InChIKey is CNGLGOHOCCHUAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18N4O5S/c1-19(2)8-9-20(16(22)13-6-7-15(26-13)21(23)24)17-18-12-5-4-11(25-3)10-14(12)27-17/h4-7,10H,8-9H2,1-3H3/p+1.
What are the key properties of 2-[(6-methoxy-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium?
2-[(6-methoxy-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium has a molecular weight of 391.43 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7507353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).