3-nitro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide

C17H14N4O4S — CID 17336201

IUPAC3-nitro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide
SMILESCCC(=O)Nc1nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2s1
InChIInChI=1S/C17H14N4O4S/c1-2-15(22)20-17-19-13-7-6-11(9-14(13)26-17)18-16(23)10-4-3-5-12(8-10)21(24)25/h3-9H,2H2,1H3,(H,18,23)(H,19,20,22)
InChIKeyFRZPBRRTWXLZPB-UHFFFAOYSA-N
MW370.39 g/mol
LogP3.81
Rot. Bonds5

About 3-nitro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide

3-nitro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide (PubChem CID 17336201) has the molecular formula C17H14N4O4S and a molecular weight of 370.39 g/mol. Its IUPAC name is 3-nitro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide
PubChem CID17336201
Molecular FormulaC17H14N4O4S
Molecular Weight370.39 g/mol
Exact Mass370.07
IUPAC Name3-nitro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide
SMILESCCC(=O)Nc1nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2s1
InChIInChI=1S/C17H14N4O4S/c1-2-15(22)20-17-19-13-7-6-11(9-14(13)26-17)18-16(23)10-4-3-5-12(8-10)21(24)25/h3-9H,2H2,1H3,(H,18,23)(H,19,20,22)
InChIKeyFRZPBRRTWXLZPB-UHFFFAOYSA-N
XLogP3.81
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 53.81
H-Bond Donors ≤ 52
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

2,6-dimethoxy-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide
CID 6457255
3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 1308942
N-[3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18913304
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide
CID 4075249
2-methyl-N-(3-nitrophenyl)-1,3-benzothiazole-6-carboxamide
CID 976614
N-(6-nitro-1,3-benzothiazol-2-yl)-4-(pentanoylamino)benzamide
CID 2955168
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-nitrobenzamide
CID 5188775
4-chloro-N-[2-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 4290573
N-(3-nitrophenyl)-2-[[6-(propanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanamide
CID 2951620
1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)urea
CID 24970910
N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 19298515

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide?
The IUPAC name of 3-nitro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide (CID 17336201) is 3-nitro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide.
What is the SMILES notation for 3-nitro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide?
The canonical SMILES for 3-nitro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide is CCC(=O)Nc1nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2s1.
What is the InChIKey of 3-nitro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide?
The InChIKey is FRZPBRRTWXLZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4S/c1-2-15(22)20-17-19-13-7-6-11(9-14(13)26-17)18-16(23)10-4-3-5-12(8-10)21(24)25/h3-9H,2H2,1H3,(H,18,23)(H,19,20,22).
What are the key properties of 3-nitro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide?
3-nitro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 370.39 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 17336201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).