N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide

C18H17FN4O3S — CID 7508100

IUPACN-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide
SMILESCN(C)CCN(C(=O)c1ccccc1[N+](=O)[O-])c1nc2c(F)cccc2s1
InChIInChI=1S/C18H17FN4O3S/c1-21(2)10-11-22(17(24)12-6-3-4-8-14(12)23(25)26)18-20-16-13(19)7-5-9-15(16)27-18/h3-9H,10-11H2,1-2H3
InChIKeyKYTHXGWPZYDVBE-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.55
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide

N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide (PubChem CID 7508100) has the molecular formula C18H17FN4O3S and a molecular weight of 388.42 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide
PubChem CID7508100
Molecular FormulaC18H17FN4O3S
Molecular Weight388.42 g/mol
Exact Mass388.10
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide
SMILESCN(C)CCN(C(=O)c1ccccc1[N+](=O)[O-])c1nc2c(F)cccc2s1
InChIInChI=1S/C18H17FN4O3S/c1-21(2)10-11-22(17(24)12-6-3-4-8-14(12)23(25)26)18-20-16-13(19)7-5-9-15(16)27-18/h3-9H,10-11H2,1-2H3
InChIKeyKYTHXGWPZYDVBE-UHFFFAOYSA-N
XLogP3.55
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
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

N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methyl-3-nitrobenzamide
CID 43961200
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 7510762
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 44922680
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
CID 41046065
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride
CID 16799144
N-[2-(dimethylamino)ethyl]-2,6-difluoro-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923900
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl]azanium
CID 7507829
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 41347642
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide;hydrochloride
CID 44923922
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 43958787
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide;hydrochloride
CID 44931408
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 16808811

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide (CID 7508100) is N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide is CN(C)CCN(C(=O)c1ccccc1[N+](=O)[O-])c1nc2c(F)cccc2s1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide?
The InChIKey is KYTHXGWPZYDVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S/c1-21(2)10-11-22(17(24)12-6-3-4-8-14(12)23(25)26)18-20-16-13(19)7-5-9-15(16)27-18/h3-9H,10-11H2,1-2H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide?
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide has a molecular weight of 388.42 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 7508100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).