N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-nitrobenzamide

C21H14FN3O3S — CID 8670812

IUPACN-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-nitrobenzamide
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C21H14FN3O3S/c22-17-7-4-8-18-19(17)23-21(29-18)24(13-14-5-2-1-3-6-14)20(26)15-9-11-16(12-10-15)25(27)28/h1-12H,13H2
InChIKeyXMGUSCGZSMGYAH-UHFFFAOYSA-N
MW407.43 g/mol
LogP5.19
Rot. Bonds5

About N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-nitrobenzamide

N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-nitrobenzamide (PubChem CID 8670812) has the molecular formula C21H14FN3O3S and a molecular weight of 407.43 g/mol. Its IUPAC name is N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-nitrobenzamide
PubChem CID8670812
Molecular FormulaC21H14FN3O3S
Molecular Weight407.43 g/mol
Exact Mass407.07
IUPAC NameN-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-nitrobenzamide
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C21H14FN3O3S/c22-17-7-4-8-18-19(17)23-21(29-18)24(13-14-5-2-1-3-6-14)20(26)15-9-11-16(12-10-15)25(27)28/h1-12H,13H2
InChIKeyXMGUSCGZSMGYAH-UHFFFAOYSA-N
XLogP5.19
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.43
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-nitrobenzamide 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-(4-fluoro-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 16804307
N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 41109923
3-[(4-fluoro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]propyl-dimethylazanium
CID 7512419
N-(4-methyl-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 18587373
N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 41109949
N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 41115335
N-benzyl-3,5-dinitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16841720
N-benzyl-4-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)benzamide
CID 41109819
N-benzyl-3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 41109971
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 41056122
N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide
CID 41110546
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 41110198

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-nitrobenzamide?
The IUPAC name of N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-nitrobenzamide (CID 8670812) is N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-nitrobenzamide.
What is the SMILES notation for N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-nitrobenzamide?
The canonical SMILES for N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-nitrobenzamide is O=C(c1ccc([N+](=O)[O-])cc1)N(Cc1ccccc1)c1nc2c(F)cccc2s1.
What is the InChIKey of N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-nitrobenzamide?
The InChIKey is XMGUSCGZSMGYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O3S/c22-17-7-4-8-18-19(17)23-21(29-18)24(13-14-5-2-1-3-6-14)20(26)15-9-11-16(12-10-15)25(27)28/h1-12H,13H2.
What are the key properties of N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-nitrobenzamide?
N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-nitrobenzamide has a molecular weight of 407.43 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-nitrobenzamide is sourced from PubChem (CID 8670812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).