N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

C24H16N4O5S — CID 55333382

IUPACN-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCc1ccccc1N(C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1nc2ccccc2s1
InChIInChI=1S/C24H16N4O5S/c1-14-7-2-4-10-17(14)27(24-25-16-9-3-5-12-19(16)34-24)20(29)13-26-22(30)15-8-6-11-18(28(32)33)21(15)23(26)31/h2-12H,13H2,1H3
InChIKeyOPGNQKHNBKSEQD-UHFFFAOYSA-N
MW472.48 g/mol
LogP4.47
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 55333382) has the molecular formula C24H16N4O5S and a molecular weight of 472.48 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID55333382
Molecular FormulaC24H16N4O5S
Molecular Weight472.48 g/mol
Exact Mass472.08
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCc1ccccc1N(C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1nc2ccccc2s1
InChIInChI=1S/C24H16N4O5S/c1-14-7-2-4-10-17(14)27(24-25-16-9-3-5-12-19(16)34-24)20(29)13-26-22(30)15-8-6-11-18(28(32)33)21(15)23(26)31/h2-12H,13H2,1H3
InChIKeyOPGNQKHNBKSEQD-UHFFFAOYSA-N
XLogP4.47
TPSA113.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 54.47
H-Bond Donors ≤ 50
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

N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 55883158
N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)-N-(2-methylphenyl)acetamide
CID 8582567
N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 8001424
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylphenyl)acetamide
CID 2491302
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 9152997
N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-methylphenyl)acetamide
CID 55333597
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2273870
N-cyclohexyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylacetamide
CID 7563635
N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 55462709
[2-(2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587887
N-benzyl-N-butan-2-yl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 43025124

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 55333382) is N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is Cc1ccccc1N(C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is OPGNQKHNBKSEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O5S/c1-14-7-2-4-10-17(14)27(24-25-16-9-3-5-12-19(16)34-24)20(29)13-26-22(30)15-8-6-11-18(28(32)33)21(15)23(26)31/h2-12H,13H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 472.48 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 55333382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).