N-(8-nitro-4,5-dihydrobenzo[g][1,3]benzothiazol-2-yl)acetamide

C13H11N3O3S — CID 11716208

IUPACN-(8-nitro-4,5-dihydrobenzo[g][1,3]benzothiazol-2-yl)acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1cc([N+](=O)[O-])ccc1CC2
InChIInChI=1S/C13H11N3O3S/c1-7(17)14-13-15-11-5-3-8-2-4-9(16(18)19)6-10(8)12(11)20-13/h2,4,6H,3,5H2,1H3,(H,14,15,17)
InChIKeyWJRYYGTVBLMFMM-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.78
Rot. Bonds2

About N-(8-nitro-4,5-dihydrobenzo[g][1,3]benzothiazol-2-yl)acetamide

N-(8-nitro-4,5-dihydrobenzo[g][1,3]benzothiazol-2-yl)acetamide (PubChem CID 11716208) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is N-(8-nitro-4,5-dihydrobenzo[g][1,3]benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-(8-nitro-4,5-dihydrobenzo[g][1,3]benzothiazol-2-yl)acetamide
PubChem CID11716208
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC NameN-(8-nitro-4,5-dihydrobenzo[g][1,3]benzothiazol-2-yl)acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1cc([N+](=O)[O-])ccc1CC2
InChIInChI=1S/C13H11N3O3S/c1-7(17)14-13-15-11-5-3-8-2-4-9(16(18)19)6-10(8)12(11)20-13/h2,4,6H,3,5H2,1H3,(H,14,15,17)
InChIKeyWJRYYGTVBLMFMM-UHFFFAOYSA-N
XLogP2.78
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.78
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'}

Analyze N-(8-nitro-4,5-dihydrobenzo[g][1,3]benzothiazol-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(6R)-6-(3-nitrobenzoyl)-7-oxo-5,6-dihydro-4H-1,3-benzothiazol-2-yl]acetamide
CID 99647166
N-(6-nitro-3H-isoindol-1-yl)acetamide
CID 162026917
2-bromo-N-(13-nitro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)acetamide
CID 10452467
4-nitro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
CID 90625358
N-[5-(3-nitrophenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
CID 90525406
2-chloro-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-nitrobenzamide
CID 126065626
3-nitro-9,10-dihydrophenanthrene
CID 614448
2-(methylamino)-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 16962208
N-(2-acetamido-4-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide
CID 4059054
4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 43593216
2-methoxy-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 25476125
(E)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 1304217

Frequently Asked Questions

What is the IUPAC name of N-(8-nitro-4,5-dihydrobenzo[g][1,3]benzothiazol-2-yl)acetamide?
The IUPAC name of N-(8-nitro-4,5-dihydrobenzo[g][1,3]benzothiazol-2-yl)acetamide (CID 11716208) is N-(8-nitro-4,5-dihydrobenzo[g][1,3]benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-(8-nitro-4,5-dihydrobenzo[g][1,3]benzothiazol-2-yl)acetamide?
The canonical SMILES for N-(8-nitro-4,5-dihydrobenzo[g][1,3]benzothiazol-2-yl)acetamide is CC(=O)Nc1nc2c(s1)-c1cc([N+](=O)[O-])ccc1CC2.
What is the InChIKey of N-(8-nitro-4,5-dihydrobenzo[g][1,3]benzothiazol-2-yl)acetamide?
The InChIKey is WJRYYGTVBLMFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-7(17)14-13-15-11-5-3-8-2-4-9(16(18)19)6-10(8)12(11)20-13/h2,4,6H,3,5H2,1H3,(H,14,15,17).
What are the key properties of N-(8-nitro-4,5-dihydrobenzo[g][1,3]benzothiazol-2-yl)acetamide?
N-(8-nitro-4,5-dihydrobenzo[g][1,3]benzothiazol-2-yl)acetamide has a molecular weight of 289.32 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-nitro-4,5-dihydrobenzo[g][1,3]benzothiazol-2-yl)acetamide is sourced from PubChem (CID 11716208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).