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

C19H14FN5O3S — CID 30461595

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide
SMILESO=C(c1cccc([N+](=O)[O-])c1)N(CCn1cccn1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C19H14FN5O3S/c20-14-5-6-16-17(12-14)29-19(22-16)24(10-9-23-8-2-7-21-23)18(26)13-3-1-4-15(11-13)25(27)28/h1-8,11-12H,9-10H2
InChIKeyYHDWPHYUEQUXCC-UHFFFAOYSA-N
MW411.42 g/mol
LogP3.89
Rot. Bonds6

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

N-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide (PubChem CID 30461595) has the molecular formula C19H14FN5O3S and a molecular weight of 411.42 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide
PubChem CID30461595
Molecular FormulaC19H14FN5O3S
Molecular Weight411.42 g/mol
Exact Mass411.08
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide
SMILESO=C(c1cccc([N+](=O)[O-])c1)N(CCn1cccn1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C19H14FN5O3S/c20-14-5-6-16-17(12-14)29-19(22-16)24(10-9-23-8-2-7-21-23)18(26)13-3-1-4-15(11-13)25(27)28/h1-8,11-12H,9-10H2
InChIKeyYHDWPHYUEQUXCC-UHFFFAOYSA-N
XLogP3.89
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethyl-N-(2-pyrazol-1-ylethyl)benzamide
CID 30461626
methyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)-(2-pyrazol-1-ylethyl)carbamoyl]benzoate
CID 30461635
N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitro-N-(2-pyrazol-1-ylethyl)benzamide
CID 30462589
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)furan-2-carboxamide
CID 30461427
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenyl-N-(2-pyrazol-1-ylethyl)acetamide
CID 30461671
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30461770
2-ethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-N-(2-pyrazol-1-ylethyl)pyrazole-3-carboxamide
CID 30461561
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(2-pyrazol-1-ylethyl)-1-benzothiophene-2-carboxamide
CID 30461208
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(2-pyrazol-1-ylethyl)propanamide
CID 30461663
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide;hydrochloride
CID 44924983
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30461579
3-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)benzamide
CID 30462519

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide (CID 30461595) is N-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide is O=C(c1cccc([N+](=O)[O-])c1)N(CCn1cccn1)c1nc2ccc(F)cc2s1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide?
The InChIKey is YHDWPHYUEQUXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O3S/c20-14-5-6-16-17(12-14)29-19(22-16)24(10-9-23-8-2-7-21-23)18(26)13-3-1-4-15(11-13)25(27)28/h1-8,11-12H,9-10H2.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide has a molecular weight of 411.42 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide is sourced from PubChem (CID 30461595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).