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

C15H10FN3O3S — CID 53269035

IUPACN-(4-fluoro-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2nc3c(F)cccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H10FN3O3S/c1-8-5-6-9(7-11(8)19(21)22)14(20)18-15-17-13-10(16)3-2-4-12(13)23-15/h2-7H,1H3,(H,17,18,20)
InChIKeyWTAZUBYFBPDEIQ-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.90
Rot. Bonds3

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

N-(4-fluoro-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide (PubChem CID 53269035) has the molecular formula C15H10FN3O3S and a molecular weight of 331.33 g/mol. Its IUPAC name is N-(4-fluoro-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-fluoro-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide
PubChem CID53269035
Molecular FormulaC15H10FN3O3S
Molecular Weight331.33 g/mol
Exact Mass331.04
IUPAC NameN-(4-fluoro-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2nc3c(F)cccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H10FN3O3S/c1-8-5-6-9(7-11(8)19(21)22)14(20)18-15-17-13-10(16)3-2-4-12(13)23-15/h2-7H,1H3,(H,17,18,20)
InChIKeyWTAZUBYFBPDEIQ-UHFFFAOYSA-N
XLogP3.90
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.90
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide
CID 747456
3-(dimethylamino)-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 121082993
4-(dimethylamino)-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7152616
4-amino-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 43004313
N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide
CID 19214372
4-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 19214358
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 2233353
N-(2-chloro-6-methylphenyl)-4-methyl-3-nitrobenzamide
CID 711319
N-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
CID 39038251
3-methoxy-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18126566
N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-4-methyl-3-nitrobenzamide
CID 5215417
N-(7-methyl-4-nitro-1,3-benzothiazol-2-yl)benzamide
CID 22015740

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide (CID 53269035) is N-(4-fluoro-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(4-fluoro-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(4-fluoro-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)Nc2nc3c(F)cccc3s2)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-fluoro-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide?
The InChIKey is WTAZUBYFBPDEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3O3S/c1-8-5-6-9(7-11(8)19(21)22)14(20)18-15-17-13-10(16)3-2-4-12(13)23-15/h2-7H,1H3,(H,17,18,20).
What are the key properties of N-(4-fluoro-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide?
N-(4-fluoro-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide has a molecular weight of 331.33 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 53269035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).