N-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide

C12H9N5O3S — CID 1256176

IUPACN-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)Nc1nc2ccccc2s1
InChIInChI=1S/C12H9N5O3S/c18-11(7-16-6-8(5-13-16)17(19)20)15-12-14-9-3-1-2-4-10(9)21-12/h1-6H,7H2,(H,14,15,18)
InChIKeyXIKVKXKBGDMTMV-UHFFFAOYSA-N
MW303.30 g/mol
LogP2.04
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide

N-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 1256176) has the molecular formula C12H9N5O3S and a molecular weight of 303.30 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID1256176
Molecular FormulaC12H9N5O3S
Molecular Weight303.30 g/mol
Exact Mass303.04
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)Nc1nc2ccccc2s1
InChIInChI=1S/C12H9N5O3S/c18-11(7-16-6-8(5-13-16)17(19)20)15-12-14-9-3-1-2-4-10(9)21-12/h1-6H,7H2,(H,14,15,18)
InChIKeyXIKVKXKBGDMTMV-UHFFFAOYSA-N
XLogP2.04
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 52.04
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'}

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420484
1-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62061222
N-(1,3-benzothiazol-2-yl)-2-(4-phenyltriazol-1-yl)acetamide
CID 162421443
5-[[2-(4-nitropyrazol-1-yl)acetyl]amino]thiophene-2-carboxylic acid
CID 43474344
6-[[2-(4-nitropyrazol-1-yl)acetyl]amino]pyridine-2-carboxylic acid
CID 63642913
N-(1,3-benzothiazol-2-yl)-2-(2-nitrophenoxy)acetamide
CID 7793934
N-benzyl-2-(4-nitropyrazol-1-yl)acetamide
CID 2983141
N-(1,3-benzothiazol-2-yl)-2-[4-(4-methoxyphenyl)triazol-1-yl]acetamide
CID 155528498
N-(1,3-benzothiazol-2-yl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 7399269
N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate
CID 2063722
2-(4-nitropyrazol-1-yl)-N-(2-propylphenyl)acetamide
CID 31870599

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide (CID 1256176) is N-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide is O=C(Cn1cc([N+](=O)[O-])cn1)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is XIKVKXKBGDMTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3S/c18-11(7-16-6-8(5-13-16)17(19)20)15-12-14-9-3-1-2-4-10(9)21-12/h1-6H,7H2,(H,14,15,18).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide?
N-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 303.30 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 1256176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).