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

C21H15N3O3S — CID 2433919

IUPACN-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H15N3O3S/c25-20(19(14-7-3-1-4-8-14)15-9-5-2-6-10-15)23-21-22-17-12-11-16(24(26)27)13-18(17)28-21/h1-13,19H,(H,22,23,25)
InChIKeyAPHRTNNTFILSFL-UHFFFAOYSA-N
MW389.44 g/mol
LogP4.98
Rot. Bonds5

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

N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide (PubChem CID 2433919) has the molecular formula C21H15N3O3S and a molecular weight of 389.44 g/mol. Its IUPAC name is N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
PubChem CID2433919
Molecular FormulaC21H15N3O3S
Molecular Weight389.44 g/mol
Exact Mass389.08
IUPAC NameN-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H15N3O3S/c25-20(19(14-7-3-1-4-8-14)15-9-5-2-6-10-15)23-21-22-17-12-11-16(24(26)27)13-18(17)28-21/h1-13,19H,(H,22,23,25)
InChIKeyAPHRTNNTFILSFL-UHFFFAOYSA-N
XLogP4.98
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 54.98
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'}

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 19171353
N-(6-bromo-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 4162371
3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 1308942
N-(5,6-dihydroxy-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 164625974
(2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 940073
N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 694783
N-[(1R)-3-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 1135920
2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7329698
N-[6-[di(propan-2-yl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,2-diphenylacetamide
CID 4102491
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
N-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3449242
N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,2-diphenylacetamide
CID 4681786

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide?
The IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide (CID 2433919) is N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide.
What is the SMILES notation for N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide?
The canonical SMILES for N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide is O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide?
The InChIKey is APHRTNNTFILSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3S/c25-20(19(14-7-3-1-4-8-14)15-9-5-2-6-10-15)23-21-22-17-12-11-16(24(26)27)13-18(17)28-21/h1-13,19H,(H,22,23,25).
What are the key properties of N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide?
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide has a molecular weight of 389.44 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide is sourced from PubChem (CID 2433919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).