2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide

C18H12N4O5S — CID 19171353

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
SMILESCC(C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H12N4O5S/c1-9(21-16(24)11-4-2-3-5-12(11)17(21)25)15(23)20-18-19-13-7-6-10(22(26)27)8-14(13)28-18/h2-9H,1H3,(H,19,20,23)
InChIKeyBLQNHJXIEBWVLP-UHFFFAOYSA-N
MW396.38 g/mol
LogP2.83
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide

2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 19171353) has the molecular formula C18H12N4O5S and a molecular weight of 396.38 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
PubChem CID19171353
Molecular FormulaC18H12N4O5S
Molecular Weight396.38 g/mol
Exact Mass396.05
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
SMILESCC(C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H12N4O5S/c1-9(21-16(24)11-4-2-3-5-12(11)17(21)25)15(23)20-18-19-13-7-6-10(22(26)27)8-14(13)28-18/h2-9H,1H3,(H,19,20,23)
InChIKeyBLQNHJXIEBWVLP-UHFFFAOYSA-N
XLogP2.83
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 8750662
2-(1,3-dioxoisoindol-2-yl)-N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]propanamide
CID 3508106
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 4577951
(2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 940073
2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 108767409
N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 4139190
1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 58681279
2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7329698
2-(4-chloro-3,5-dimethylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 2968089
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide
CID 19174341
2-(1,3-dioxoisoindol-2-yl)-N-[6-(dipropylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbutanamide
CID 4291516

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide (CID 19171353) is 2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide is CC(C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is BLQNHJXIEBWVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O5S/c1-9(21-16(24)11-4-2-3-5-12(11)17(21)25)15(23)20-18-19-13-7-6-10(22(26)27)8-14(13)28-18/h2-9H,1H3,(H,19,20,23).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide?
2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 396.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 19171353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).