N-(1,3-benzothiazol-2-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzamide

C17H15N3O4S — CID 9393565

IUPACN-(1,3-benzothiazol-2-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C17H15N3O4S/c1-19(10-16-18-13-5-3-4-6-15(13)25-16)17(21)12-9-11(20(22)23)7-8-14(12)24-2/h3-9H,10H2,1-2H3
InChIKeyXRMNOYWDKKQWDT-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.49
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzamide

N-(1,3-benzothiazol-2-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzamide (PubChem CID 9393565) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzamide
PubChem CID9393565
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C17H15N3O4S/c1-19(10-16-18-13-5-3-4-6-15(13)25-16)17(21)12-9-11(20(22)23)7-8-14(12)24-2/h3-9H,10H2,1-2H3
InChIKeyXRMNOYWDKKQWDT-UHFFFAOYSA-N
XLogP3.49
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
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-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
CID 9277496
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-5-nitrobenzoate
CID 9372535
N-(1,3-benzothiazol-2-ylmethyl)-3,4-dimethoxy-N-methylbenzamide
CID 9372481
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-formyl-4-nitrophenoxy)-N-methylacetamide
CID 8808890
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitro-1H-indazole-3-carboxamide
CID 35412407
N-ethyl-2-methoxy-N-methyl-5-nitrobenzamide
CID 134005734
N-(2-hydroxy-2-methylpropyl)-2-methoxy-N-methyl-5-nitrobenzamide
CID 79290778
N-(1,3-benzothiazol-2-ylmethyl)-4-bromo-N-methyl-3-nitrobenzamide
CID 9392737
methyl 2-[(2-methoxy-5-nitrobenzoyl)-methylamino]acetate
CID 43407682
(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 9393101
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 9393094
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(methylamino)-3-nitrobenzamide
CID 9277503

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzamide (CID 9393565) is N-(1,3-benzothiazol-2-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzamide is COc1ccc([N+](=O)[O-])cc1C(=O)N(C)Cc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzamide?
The InChIKey is XRMNOYWDKKQWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-19(10-16-18-13-5-3-4-6-15(13)25-16)17(21)12-9-11(20(22)23)7-8-14(12)24-2/h3-9H,10H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzamide?
N-(1,3-benzothiazol-2-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzamide has a molecular weight of 357.39 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 9393565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).