N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dinitrobenzamide

C18H17N5O5S — CID 41026835

IUPACN-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dinitrobenzamide
SMILESCN(C)CCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1nc2ccccc2s1
InChIInChI=1S/C18H17N5O5S/c1-20(2)7-8-21(18-19-15-5-3-4-6-16(15)29-18)17(24)12-9-13(22(25)26)11-14(10-12)23(27)28/h3-6,9-11H,7-8H2,1-2H3
InChIKeyLJUXKNPZEXLRGW-UHFFFAOYSA-N
MW415.43 g/mol
LogP3.32
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dinitrobenzamide

N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dinitrobenzamide (PubChem CID 41026835) has the molecular formula C18H17N5O5S and a molecular weight of 415.43 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dinitrobenzamide
PubChem CID41026835
Molecular FormulaC18H17N5O5S
Molecular Weight415.43 g/mol
Exact Mass415.10
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dinitrobenzamide
SMILESCN(C)CCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1nc2ccccc2s1
InChIInChI=1S/C18H17N5O5S/c1-20(2)7-8-21(18-19-15-5-3-4-6-16(15)29-18)17(24)12-9-13(22(25)26)11-14(10-12)23(27)28/h3-6,9-11H,7-8H2,1-2H3
InChIKeyLJUXKNPZEXLRGW-UHFFFAOYSA-N
XLogP3.32
TPSA122.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dinitrobenzamide 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

N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,5-dinitrobenzamide
CID 41026996
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 44922680
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide
CID 29137430
N-[2-(dimethylamino)ethyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 41344541
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,4-dimethylbenzamide
CID 7577259
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dinitrobenzamide
CID 41347706
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 41347642
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 43961594
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 43961755
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide;hydrochloride
CID 44922628
2-[1,3-benzothiazol-2-yl-(4-nitrobenzoyl)amino]ethyl-diethylazanium
CID 7577344
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 7507880

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dinitrobenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dinitrobenzamide (CID 41026835) is N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dinitrobenzamide is CN(C)CCN(C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dinitrobenzamide?
The InChIKey is LJUXKNPZEXLRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5S/c1-20(2)7-8-21(18-19-15-5-3-4-6-16(15)29-18)17(24)12-9-13(22(25)26)11-14(10-12)23(27)28/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dinitrobenzamide?
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dinitrobenzamide has a molecular weight of 415.43 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 41026835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).