N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(2-pyrazol-1-ylethyl)benzamide

C19H13FN6O5S — CID 30462589

IUPACN-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(2-pyrazol-1-ylethyl)benzamide
SMILESO=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N(CCn1cccn1)c1nc2c(F)cccc2s1
InChIInChI=1S/C19H13FN6O5S/c20-15-3-1-4-16-17(15)22-19(32-16)24(8-7-23-6-2-5-21-23)18(27)12-9-13(25(28)29)11-14(10-12)26(30)31/h1-6,9-11H,7-8H2
InChIKeyVMECBGFPJSVYBQ-UHFFFAOYSA-N
MW456.42 g/mol
LogP3.80
Rot. Bonds7

About N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(2-pyrazol-1-ylethyl)benzamide

N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(2-pyrazol-1-ylethyl)benzamide (PubChem CID 30462589) has the molecular formula C19H13FN6O5S and a molecular weight of 456.42 g/mol. Its IUPAC name is N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(2-pyrazol-1-ylethyl)benzamide.

Molecular Properties

Compound NameN-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(2-pyrazol-1-ylethyl)benzamide
PubChem CID30462589
Molecular FormulaC19H13FN6O5S
Molecular Weight456.42 g/mol
Exact Mass456.07
IUPAC NameN-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(2-pyrazol-1-ylethyl)benzamide
SMILESO=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N(CCn1cccn1)c1nc2c(F)cccc2s1
InChIInChI=1S/C19H13FN6O5S/c20-15-3-1-4-16-17(15)22-19(32-16)24(8-7-23-6-2-5-21-23)18(27)12-9-13(25(28)29)11-14(10-12)26(30)31/h1-6,9-11H,7-8H2
InChIKeyVMECBGFPJSVYBQ-UHFFFAOYSA-N
XLogP3.80
TPSA137.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

3-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide
CID 30462519
4-bromo-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide
CID 30462527
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 41347642
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide
CID 30461595
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazole-6-carboxamide
CID 30462427
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)-1,2-oxazole-5-carboxamide
CID 30462485
4-butoxy-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide
CID 30462535
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)butanamide
CID 30462581
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30462662
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenoxy-N-(2-pyrazol-1-ylethyl)acetamide
CID 30462429
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)-4-nitrobenzamide
CID 8670812

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(2-pyrazol-1-ylethyl)benzamide?
The IUPAC name of N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(2-pyrazol-1-ylethyl)benzamide (CID 30462589) is N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(2-pyrazol-1-ylethyl)benzamide.
What is the SMILES notation for N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(2-pyrazol-1-ylethyl)benzamide?
The canonical SMILES for N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(2-pyrazol-1-ylethyl)benzamide is O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N(CCn1cccn1)c1nc2c(F)cccc2s1.
What is the InChIKey of N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(2-pyrazol-1-ylethyl)benzamide?
The InChIKey is VMECBGFPJSVYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN6O5S/c20-15-3-1-4-16-17(15)22-19(32-16)24(8-7-23-6-2-5-21-23)18(27)12-9-13(25(28)29)11-14(10-12)26(30)31/h1-6,9-11H,7-8H2.
What are the key properties of N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(2-pyrazol-1-ylethyl)benzamide?
N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(2-pyrazol-1-ylethyl)benzamide has a molecular weight of 456.42 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(2-pyrazol-1-ylethyl)benzamide is sourced from PubChem (CID 30462589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).