N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide

C16H12FN3O3S — CID 16850885

IUPACN-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
SMILESCCn1/c(=N/C(=O)c2ccccc2F)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H12FN3O3S/c1-2-19-13-9-10(20(22)23)7-8-14(13)24-16(19)18-15(21)11-5-3-4-6-12(11)17/h3-9H,2H2,1H3/b18-16-
InChIKeyHBUDZFJPPHETEA-VLGSPTGOSA-N
MW345.36 g/mol
LogP3.51
Rot. Bonds3

About N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide

N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide (PubChem CID 16850885) has the molecular formula C16H12FN3O3S and a molecular weight of 345.36 g/mol. Its IUPAC name is N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide.

Molecular Properties

Compound NameN-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
PubChem CID16850885
Molecular FormulaC16H12FN3O3S
Molecular Weight345.36 g/mol
Exact Mass345.06
IUPAC NameN-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
SMILESCCn1/c(=N/C(=O)c2ccccc2F)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H12FN3O3S/c1-2-19-13-9-10(20(22)23)7-8-14(13)24-16(19)18-15(21)11-5-3-4-6-12(11)17/h3-9H,2H2,1H3/b18-16-
InChIKeyHBUDZFJPPHETEA-VLGSPTGOSA-N
XLogP3.51
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.51
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'}

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Related Compounds

N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide
CID 16850894
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-fluorobenzamide
CID 16851262
methyl 2-[2-(2-fluorobenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851443
2-chloro-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4303387
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-fluorobenzamide
CID 4178229
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3,5-dimethoxybenzamide
CID 16850829
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide
CID 16850940
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 16851259
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzoxazole-2-carboxamide
CID 16850986
(E)-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 16850834
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-ethylsulfanylbenzamide
CID 16850936
methyl 2-[2-(2-methylsulfanylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851481

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide?
The IUPAC name of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide (CID 16850885) is N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide.
What is the SMILES notation for N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide?
The canonical SMILES for N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide is CCn1/c(=N/C(=O)c2ccccc2F)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide?
The InChIKey is HBUDZFJPPHETEA-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H12FN3O3S/c1-2-19-13-9-10(20(22)23)7-8-14(13)24-16(19)18-15(21)11-5-3-4-6-12(11)17/h3-9H,2H2,1H3/b18-16-.
What are the key properties of N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide?
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide has a molecular weight of 345.36 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide is sourced from PubChem (CID 16850885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).