N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-nitrobenzamide

C19H12N4O3S — CID 112771297

IUPACN-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-nitrobenzamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)cn1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H12N4O3S/c24-18(12-4-3-5-14(10-12)23(25)26)22-17-9-8-13(11-20-17)19-21-15-6-1-2-7-16(15)27-19/h1-11H,(H,20,22,24)
InChIKeyXKXGLTUJLBQUJK-UHFFFAOYSA-N
MW376.40 g/mol
LogP4.52
Rot. Bonds4

About N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-nitrobenzamide

N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-nitrobenzamide (PubChem CID 112771297) has the molecular formula C19H12N4O3S and a molecular weight of 376.40 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-nitrobenzamide
PubChem CID112771297
Molecular FormulaC19H12N4O3S
Molecular Weight376.40 g/mol
Exact Mass376.06
IUPAC NameN-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-nitrobenzamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)cn1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H12N4O3S/c24-18(12-4-3-5-14(10-12)23(25)26)22-17-9-8-13(11-20-17)19-21-15-6-1-2-7-16(15)27-19/h1-11H,(H,20,22,24)
InChIKeyXKXGLTUJLBQUJK-UHFFFAOYSA-N
XLogP4.52
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-fluorobenzamide
CID 112772428
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-(4-nitrophenoxy)acetamide
CID 112771313
N-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-3-nitrobenzamide
CID 112768614
N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-nitrobenzamide
CID 17110390
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-methylsulfanyl-2-nitrobenzamide
CID 112803632
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 112806736
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2,3,4,5-tetrafluorobenzamide
CID 112772707
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-nitrobenzamide
CID 17104281
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-5-bromo-2-chlorobenzamide
CID 112772424
3-nitro-N-[3-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]benzamide
CID 7141326
5-(2-aminopropan-2-yl)-N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1H-pyrazole-3-carboxamide
CID 166362097
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-phenoxyacetamide
CID 112772419

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-nitrobenzamide?
The IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-nitrobenzamide (CID 112771297) is N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-nitrobenzamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-nitrobenzamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-nitrobenzamide is O=C(Nc1ccc(-c2nc3ccccc3s2)cn1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-nitrobenzamide?
The InChIKey is XKXGLTUJLBQUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O3S/c24-18(12-4-3-5-14(10-12)23(25)26)22-17-9-8-13(11-20-17)19-21-15-6-1-2-7-16(15)27-19/h1-11H,(H,20,22,24).
What are the key properties of N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-nitrobenzamide?
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-nitrobenzamide has a molecular weight of 376.40 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-nitrobenzamide is sourced from PubChem (CID 112771297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).