2-chloro-6-fluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide

C14H7ClFN3O3S — CID 43952178

IUPAC2-chloro-6-fluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1c(F)cccc1Cl
InChIInChI=1S/C14H7ClFN3O3S/c15-8-2-1-3-9(16)12(8)13(20)18-14-17-10-5-4-7(19(21)22)6-11(10)23-14/h1-6H,(H,17,18,20)
InChIKeyAGNFILJBDFRMCQ-UHFFFAOYSA-N
MW351.75 g/mol
LogP4.25
Rot. Bonds3

About 2-chloro-6-fluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide

2-chloro-6-fluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43952178) has the molecular formula C14H7ClFN3O3S and a molecular weight of 351.75 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
PubChem CID43952178
Molecular FormulaC14H7ClFN3O3S
Molecular Weight351.75 g/mol
Exact Mass350.99
IUPAC Name2-chloro-6-fluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1c(F)cccc1Cl
InChIInChI=1S/C14H7ClFN3O3S/c15-8-2-1-3-9(16)12(8)13(20)18-14-17-10-5-4-7(19(21)22)6-11(10)23-14/h1-6H,(H,17,18,20)
InChIKeyAGNFILJBDFRMCQ-UHFFFAOYSA-N
XLogP4.25
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.75
LogP ≤ 54.25
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

5-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 19629690
2-chloro-6-fluoro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4305236
N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide
CID 2337296
2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7329698
2-chloro-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850432
3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 1308942
N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 693354
2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 4506378
3,4-dichloro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 22778621
2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 3827243
2-(2,4-dichlorophenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
CID 5176488
2-chloro-6-fluoro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
CID 108737927

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide (CID 43952178) is 2-chloro-6-fluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide is O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-6-fluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is AGNFILJBDFRMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClFN3O3S/c15-8-2-1-3-9(16)12(8)13(20)18-14-17-10-5-4-7(19(21)22)6-11(10)23-14/h1-6H,(H,17,18,20).
What are the key properties of 2-chloro-6-fluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide?
2-chloro-6-fluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 351.75 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43952178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).