N-(1,3-benzothiazol-2-ylmethyl)-2-nitrobenzamide

C15H11N3O3S — CID 18110615

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2-nitrobenzamide
SMILESO=C(NCc1nc2ccccc2s1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H11N3O3S/c19-15(10-5-1-3-7-12(10)18(20)21)16-9-14-17-11-6-2-4-8-13(11)22-14/h1-8H,9H2,(H,16,19)
InChIKeyGOHHPGHZSUGEED-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.13
Rot. Bonds4

About N-(1,3-benzothiazol-2-ylmethyl)-2-nitrobenzamide

N-(1,3-benzothiazol-2-ylmethyl)-2-nitrobenzamide (PubChem CID 18110615) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2-nitrobenzamide
PubChem CID18110615
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2-nitrobenzamide
SMILESO=C(NCc1nc2ccccc2s1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H11N3O3S/c19-15(10-5-1-3-7-12(10)18(20)21)16-9-14-17-11-6-2-4-8-13(11)22-14/h1-8H,9H2,(H,16,19)
InChIKeyGOHHPGHZSUGEED-UHFFFAOYSA-N
XLogP3.13
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.13
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

N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-nitrobenzamide
CID 18110543
N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide
CID 84598291
N-(1,3-benzothiazol-2-ylmethyl)-5-bromo-2-hydroxybenzamide
CID 43004261
N-(1,3-benzothiazol-2-ylmethyl)-2-hydroxy-4-methylbenzamide
CID 31100846
N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 38283926
N-(1,3-benzothiazol-2-ylmethyl)-1H-benzimidazole-4-carboxamide
CID 141151618
N-(1,3-benzothiazol-2-ylmethyl)thiophene-2-carboxamide
CID 18110672
N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-5-fluorobenzamide
CID 18110803
N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiophene-2-carboxamide
CID 18110635
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
N-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide
CID 47098657
2-(1,3-benzothiazol-2-yl)ethyl 2-methyl-3-nitrobenzoate
CID 78822413

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-nitrobenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-nitrobenzamide (CID 18110615) is N-(1,3-benzothiazol-2-ylmethyl)-2-nitrobenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-nitrobenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-nitrobenzamide is O=C(NCc1nc2ccccc2s1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-nitrobenzamide?
The InChIKey is GOHHPGHZSUGEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S/c19-15(10-5-1-3-7-12(10)18(20)21)16-9-14-17-11-6-2-4-8-13(11)22-14/h1-8H,9H2,(H,16,19).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-nitrobenzamide?
N-(1,3-benzothiazol-2-ylmethyl)-2-nitrobenzamide has a molecular weight of 313.34 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-2-nitrobenzamide is sourced from PubChem (CID 18110615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).