1,3-benzothiazol-2-ylmethyl 4-(dimethylamino)-3-nitrobenzoate

C17H15N3O4S — CID 7257259

IUPAC1,3-benzothiazol-2-ylmethyl 4-(dimethylamino)-3-nitrobenzoate
SMILESCN(C)c1ccc(C(=O)OCc2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O4S/c1-19(2)13-8-7-11(9-14(13)20(22)23)17(21)24-10-16-18-12-5-3-4-6-15(12)25-16/h3-9H,10H2,1-2H3
InChIKeyZIKXYMZOWYRXCV-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.63
Rot. Bonds5

About 1,3-benzothiazol-2-ylmethyl 4-(dimethylamino)-3-nitrobenzoate

1,3-benzothiazol-2-ylmethyl 4-(dimethylamino)-3-nitrobenzoate (PubChem CID 7257259) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 4-(dimethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 4-(dimethylamino)-3-nitrobenzoate
PubChem CID7257259
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name1,3-benzothiazol-2-ylmethyl 4-(dimethylamino)-3-nitrobenzoate
SMILESCN(C)c1ccc(C(=O)OCc2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O4S/c1-19(2)13-8-7-11(9-14(13)20(22)23)17(21)24-10-16-18-12-5-3-4-6-15(12)25-16/h3-9H,10H2,1-2H3
InChIKeyZIKXYMZOWYRXCV-UHFFFAOYSA-N
XLogP3.63
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.63
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

1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate
CID 2587623
1,3-benzothiazol-2-ylmethyl 3-nitro-4-piperidin-1-ylbenzoate
CID 3269746
benzyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257310
1,3-benzothiazol-2-ylmethyl 4,5-dimethoxy-2-nitrobenzoate
CID 2705231
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
(4-methylphenyl)methyl 4-(dimethylamino)-3-nitrobenzoate
CID 7261733
(3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7261937
1,3-benzothiazol-2-ylmethyl 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943567
1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate
CID 2537834
1,3-benzothiazol-2-ylmethyl 5-nitro-1-benzothiophene-2-carboxylate
CID 2325189
1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate
CID 2500972
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-N-methyl-3-nitrobenzamide
CID 9392737

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-(dimethylamino)-3-nitrobenzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-(dimethylamino)-3-nitrobenzoate (CID 7257259) is 1,3-benzothiazol-2-ylmethyl 4-(dimethylamino)-3-nitrobenzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 4-(dimethylamino)-3-nitrobenzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 4-(dimethylamino)-3-nitrobenzoate is CN(C)c1ccc(C(=O)OCc2nc3ccccc3s2)cc1[N+](=O)[O-].
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 4-(dimethylamino)-3-nitrobenzoate?
The InChIKey is ZIKXYMZOWYRXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-19(2)13-8-7-11(9-14(13)20(22)23)17(21)24-10-16-18-12-5-3-4-6-15(12)25-16/h3-9H,10H2,1-2H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 4-(dimethylamino)-3-nitrobenzoate?
1,3-benzothiazol-2-ylmethyl 4-(dimethylamino)-3-nitrobenzoate has a molecular weight of 357.39 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 4-(dimethylamino)-3-nitrobenzoate is sourced from PubChem (CID 7257259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).