N-(1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-4-nitrobenzamide

C18H17N3O3S — CID 7733341

IUPACN-(1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-4-nitrobenzamide
SMILESCC(C)CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1
InChIInChI=1S/C18H17N3O3S/c1-12(2)11-20(18-19-15-5-3-4-6-16(15)25-18)17(22)13-7-9-14(10-8-13)21(23)24/h3-10,12H,11H2,1-2H3
InChIKeyYVBKSLHVFLHOMB-UHFFFAOYSA-N
MW355.42 g/mol
LogP4.51
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-4-nitrobenzamide

N-(1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-4-nitrobenzamide (PubChem CID 7733341) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-4-nitrobenzamide
PubChem CID7733341
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-4-nitrobenzamide
SMILESCC(C)CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1
InChIInChI=1S/C18H17N3O3S/c1-12(2)11-20(18-19-15-5-3-4-6-16(15)25-18)17(22)13-7-9-14(10-8-13)21(23)24/h3-10,12H,11H2,1-2H3
InChIKeyYVBKSLHVFLHOMB-UHFFFAOYSA-N
XLogP4.51
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.51
H-Bond Donors ≤ 50
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

2-[1,3-benzothiazol-2-yl-(4-nitrobenzoyl)amino]ethyl-diethylazanium
CID 7577344
N-(1,3-benzothiazol-2-yl)-3,4-dichloro-N-(2-methylpropyl)benzamide
CID 7948646
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,5-dinitrobenzamide
CID 41026835
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,5-dinitrobenzamide
CID 41026996
N-(1,3-benzothiazol-2-yl)-3,5-dimethyl-N-(2-methylpropyl)-1,2-oxazole-4-carboxamide
CID 24817803
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 41110198
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide
CID 41345232
N-(1,3-benzothiazol-2-yl)-N-ethyl-4-(propan-2-ylsulfamoyl)benzamide
CID 16600618
N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide;hydrochloride
CID 44946326
N-(1,3-benzothiazol-2-yl)-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide
CID 2479771
N-(1,3-benzothiazol-2-yl)-4-(difluoromethylsulfonyl)-N-ethylbenzamide
CID 18193276
2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]ethyl-dimethylazanium
CID 7507604

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-4-nitrobenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-4-nitrobenzamide (CID 7733341) is N-(1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-4-nitrobenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-4-nitrobenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-4-nitrobenzamide is CC(C)CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-4-nitrobenzamide?
The InChIKey is YVBKSLHVFLHOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-12(2)11-20(18-19-15-5-3-4-6-16(15)25-18)17(22)13-7-9-14(10-8-13)21(23)24/h3-10,12H,11H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-4-nitrobenzamide?
N-(1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-4-nitrobenzamide has a molecular weight of 355.42 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-(2-methylpropyl)-4-nitrobenzamide is sourced from PubChem (CID 7733341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).