3-fluoro-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide

C16H12FN3O3S — CID 46491477

IUPAC3-fluoro-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
SMILESCc1ccc2nc(NC(=O)c3cc(F)c(C)c([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C16H12FN3O3S/c1-8-3-4-12-14(5-8)24-16(18-12)19-15(21)10-6-11(17)9(2)13(7-10)20(22)23/h3-7H,1-2H3,(H,18,19,21)
InChIKeyQVKFUZXYWWMMGY-UHFFFAOYSA-N
MW345.36 g/mol
LogP4.21
Rot. Bonds3

About 3-fluoro-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide

3-fluoro-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide (PubChem CID 46491477) has the molecular formula C16H12FN3O3S and a molecular weight of 345.36 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
PubChem CID46491477
Molecular FormulaC16H12FN3O3S
Molecular Weight345.36 g/mol
Exact Mass345.06
IUPAC Name3-fluoro-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
SMILESCc1ccc2nc(NC(=O)c3cc(F)c(C)c([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C16H12FN3O3S/c1-8-3-4-12-14(5-8)24-16(18-12)19-15(21)10-6-11(17)9(2)13(7-10)20(22)23/h3-7H,1-2H3,(H,18,19,21)
InChIKeyQVKFUZXYWWMMGY-UHFFFAOYSA-N
XLogP4.21
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 54.21
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

ethyl 2-[(4-methyl-3,5-dinitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 108739184
N-(6-butan-2-yl-1,3-benzothiazol-2-yl)-4-methyl-3,5-dinitrobenzamide
CID 53269109
3-(18F)fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)(18F)benzamide
CID 46224235
2-fluoro-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 79765196
3,5-diacetamido-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 35983210
2-N,5-N-bis(6-methyl-1,3-benzothiazol-2-yl)pyridine-2,5-dicarboxamide
CID 4652334
4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803309
2-chloro-4,5-difluoro-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 2701477
3-bromo-5-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 107951417
N-(5-fluoro-6-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 141404422
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(5-methyl-2-nitrophenoxy)acetamide
CID 51184950
4-(carbamoylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 78768294

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide?
The IUPAC name of 3-fluoro-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide (CID 46491477) is 3-fluoro-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide.
What is the SMILES notation for 3-fluoro-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide?
The canonical SMILES for 3-fluoro-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide is Cc1ccc2nc(NC(=O)c3cc(F)c(C)c([N+](=O)[O-])c3)sc2c1.
What is the InChIKey of 3-fluoro-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide?
The InChIKey is QVKFUZXYWWMMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O3S/c1-8-3-4-12-14(5-8)24-16(18-12)19-15(21)10-6-11(17)9(2)13(7-10)20(22)23/h3-7H,1-2H3,(H,18,19,21).
What are the key properties of 3-fluoro-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide?
3-fluoro-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide has a molecular weight of 345.36 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide is sourced from PubChem (CID 46491477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).