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

C16H13N3O3S — CID 18110543

IUPACN-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NCc2nc3ccccc3s2)c1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O3S/c1-10-5-4-6-11(15(10)19(21)22)16(20)17-9-14-18-12-7-2-3-8-13(12)23-14/h2-8H,9H2,1H3,(H,17,20)
InChIKeySSYZABNJESUCMC-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.44
Rot. Bonds4

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

N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-nitrobenzamide (PubChem CID 18110543) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-nitrobenzamide
PubChem CID18110543
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NCc2nc3ccccc3s2)c1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O3S/c1-10-5-4-6-11(15(10)19(21)22)16(20)17-9-14-18-12-7-2-3-8-13(12)23-14/h2-8H,9H2,1H3,(H,17,20)
InChIKeySSYZABNJESUCMC-UHFFFAOYSA-N
XLogP3.44
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.44
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)-2-nitrobenzamide
CID 18110615
N-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide
CID 84598291
N-(1,3-benzothiazol-2-ylmethyl)-2-hydroxy-4-methylbenzamide
CID 31100846
N-[[2-(hydroxymethyl)phenyl]methyl]-3-methyl-2-nitrobenzamide
CID 110902393
N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiophene-2-carboxamide
CID 18110635
N-[(4-aminophenyl)methyl]-3-methyl-2-nitrobenzamide
CID 116649925
N-(1,3-benzothiazol-2-ylmethyl)-5-bromo-2-hydroxybenzamide
CID 43004261
N-(1,3-benzothiazol-2-ylmethyl)-2,5-dimethylpyrazole-3-carboxamide
CID 11637801
N-(1,3-benzothiazol-2-ylmethyl)-1H-benzimidazole-4-carboxamide
CID 141151618
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
N-(1,3-benzothiazol-2-ylmethyl)-2,4,5-trimethylfuran-3-carboxamide
CID 38284719
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-methyl-2-nitrobenzamide
CID 27229559

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-nitrobenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-nitrobenzamide (CID 18110543) is N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-nitrobenzamide is Cc1cccc(C(=O)NCc2nc3ccccc3s2)c1[N+](=O)[O-].
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-nitrobenzamide?
The InChIKey is SSYZABNJESUCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-10-5-4-6-11(15(10)19(21)22)16(20)17-9-14-18-12-7-2-3-8-13(12)23-14/h2-8H,9H2,1H3,(H,17,20).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-nitrobenzamide?
N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-nitrobenzamide has a molecular weight of 327.37 g/mol, XLogP of 3.44, 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)-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 18110543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).