N-(1,3-benzothiazol-2-yl)-2-nitro-N-(2-phenylethyl)benzamide

C22H17N3O3S — CID 51533329

IUPACN-(1,3-benzothiazol-2-yl)-2-nitro-N-(2-phenylethyl)benzamide
SMILESO=C(c1ccccc1[N+](=O)[O-])N(CCc1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C22H17N3O3S/c26-21(17-10-4-6-12-19(17)25(27)28)24(15-14-16-8-2-1-3-9-16)22-23-18-11-5-7-13-20(18)29-22/h1-13H,14-15H2
InChIKeySDMXDTYBJODOKZ-UHFFFAOYSA-N
MW403.46 g/mol
LogP5.09
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-2-nitro-N-(2-phenylethyl)benzamide

N-(1,3-benzothiazol-2-yl)-2-nitro-N-(2-phenylethyl)benzamide (PubChem CID 51533329) has the molecular formula C22H17N3O3S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-nitro-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-nitro-N-(2-phenylethyl)benzamide
PubChem CID51533329
Molecular FormulaC22H17N3O3S
Molecular Weight403.46 g/mol
Exact Mass403.10
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-nitro-N-(2-phenylethyl)benzamide
SMILESO=C(c1ccccc1[N+](=O)[O-])N(CCc1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C22H17N3O3S/c26-21(17-10-4-6-12-19(17)25(27)28)24(15-14-16-8-2-1-3-9-16)22-23-18-11-5-7-13-20(18)29-22/h1-13H,14-15H2
InChIKeySDMXDTYBJODOKZ-UHFFFAOYSA-N
XLogP5.09
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.46
LogP ≤ 55.09
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

N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 44922680
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride
CID 44925716
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride
CID 44925046
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide;hydrochloride
CID 44925374
N-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
CID 7915812
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 43961594
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 7508100
2-[(6-methoxy-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl-dimethylazanium
CID 7507376
3-[1,3-benzothiazol-2-yl-(5-chloro-2-nitrobenzoyl)amino]propyl-dimethylazanium
CID 7577501
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-nitrobenzamide
CID 41348084
N-(1,3-benzothiazol-2-yl)-3,4-dimethoxy-N-(2-phenylethyl)benzamide
CID 26115691
dimethyl-[2-[(4-methyl-1,3-benzothiazol-2-yl)-(2-nitrobenzoyl)amino]ethyl]azanium
CID 7507829

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-nitro-N-(2-phenylethyl)benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-nitro-N-(2-phenylethyl)benzamide (CID 51533329) is N-(1,3-benzothiazol-2-yl)-2-nitro-N-(2-phenylethyl)benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-nitro-N-(2-phenylethyl)benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-nitro-N-(2-phenylethyl)benzamide is O=C(c1ccccc1[N+](=O)[O-])N(CCc1ccccc1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-nitro-N-(2-phenylethyl)benzamide?
The InChIKey is SDMXDTYBJODOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S/c26-21(17-10-4-6-12-19(17)25(27)28)24(15-14-16-8-2-1-3-9-16)22-23-18-11-5-7-13-20(18)29-22/h1-13H,14-15H2.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-nitro-N-(2-phenylethyl)benzamide?
N-(1,3-benzothiazol-2-yl)-2-nitro-N-(2-phenylethyl)benzamide has a molecular weight of 403.46 g/mol, XLogP of 5.09, 6 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)-2-nitro-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 51533329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).