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

C18H21N4O4S+ — CID 7507706

IUPAC2-[(6-ethyl-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium
SMILESCCc1ccc2nc(N(CC[NH+](C)C)C(=O)c3ccc([N+](=O)[O-])o3)sc2c1
InChIInChI=1S/C18H20N4O4S/c1-4-12-5-6-13-15(11-12)27-18(19-13)21(10-9-20(2)3)17(23)14-7-8-16(26-14)22(24)25/h5-8,11H,4,9-10H2,1-3H3/p+1
InChIKeyGDUVQMGVCLIPIE-UHFFFAOYSA-O
MW389.46 g/mol
LogP2.15
Rot. Bonds7

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

2-[(6-ethyl-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium (PubChem CID 7507706) has the molecular formula C18H21N4O4S+ and a molecular weight of 389.46 g/mol. Its IUPAC name is 2-[(6-ethyl-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(6-ethyl-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium
PubChem CID7507706
Molecular FormulaC18H21N4O4S+
Molecular Weight389.46 g/mol
Exact Mass389.13
IUPAC Name2-[(6-ethyl-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium
SMILESCCc1ccc2nc(N(CC[NH+](C)C)C(=O)c3ccc([N+](=O)[O-])o3)sc2c1
InChIInChI=1S/C18H20N4O4S/c1-4-12-5-6-13-15(11-12)27-18(19-13)21(10-9-20(2)3)17(23)14-7-8-16(26-14)22(24)25/h5-8,11H,4,9-10H2,1-3H3/p+1
InChIKeyGDUVQMGVCLIPIE-UHFFFAOYSA-O
XLogP2.15
TPSA93.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.15
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(6-methoxy-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium
CID 7507353
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 7511177
2-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-methylbenzoyl)amino]ethyl-dimethylazanium
CID 7507673
N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 7615794
2-[(4-cyanobenzoyl)-(6-ethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 7507698
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-[(6-ethyl-1,3-benzothiazol-2-yl)-(3-methylsulfanylbenzoyl)amino]ethyl-dimethylazanium
CID 7580165
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-nitro-N-(2-thiophen-2-ylethyl)furan-2-carboxamide
CID 41363521
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrofuran-2-carboxamide
CID 29137996
2-[1-benzofuran-2-carbonyl-(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium
CID 8717871
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrofuran-2-carboxamide
CID 29138125
2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]ethyl-dimethylazanium
CID 7507604

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethyl-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(6-ethyl-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium (CID 7507706) is 2-[(6-ethyl-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(6-ethyl-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(6-ethyl-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium is CCc1ccc2nc(N(CC[NH+](C)C)C(=O)c3ccc([N+](=O)[O-])o3)sc2c1.
What is the InChIKey of 2-[(6-ethyl-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium?
The InChIKey is GDUVQMGVCLIPIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20N4O4S/c1-4-12-5-6-13-15(11-12)27-18(19-13)21(10-9-20(2)3)17(23)14-7-8-16(26-14)22(24)25/h5-8,11H,4,9-10H2,1-3H3/p+1.
What are the key properties of 2-[(6-ethyl-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium?
2-[(6-ethyl-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium has a molecular weight of 389.46 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethyl-1,3-benzothiazol-2-yl)-(5-nitrofuran-2-carbonyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7507706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).