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

C14H13N5O3S — CID 47045997

IUPACN-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-nitropyrazol-1-yl)acetamide
SMILESCCN(C(=O)Cn1ccc([N+](=O)[O-])n1)c1nc2ccccc2s1
InChIInChI=1S/C14H13N5O3S/c1-2-18(14-15-10-5-3-4-6-11(10)23-14)13(20)9-17-8-7-12(16-17)19(21)22/h3-8H,2,9H2,1H3
InChIKeyODSUIUIKJSVSNZ-UHFFFAOYSA-N
MW331.36 g/mol
LogP2.45
Rot. Bonds5

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

N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-nitropyrazol-1-yl)acetamide (PubChem CID 47045997) has the molecular formula C14H13N5O3S and a molecular weight of 331.36 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-nitropyrazol-1-yl)acetamide
PubChem CID47045997
Molecular FormulaC14H13N5O3S
Molecular Weight331.36 g/mol
Exact Mass331.07
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-nitropyrazol-1-yl)acetamide
SMILESCCN(C(=O)Cn1ccc([N+](=O)[O-])n1)c1nc2ccccc2s1
InChIInChI=1S/C14H13N5O3S/c1-2-18(14-15-10-5-3-4-6-11(10)23-14)13(20)9-17-8-7-12(16-17)19(21)22/h3-8H,2,9H2,1H3
InChIKeyODSUIUIKJSVSNZ-UHFFFAOYSA-N
XLogP2.45
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 52.45
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'}

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(9-oxoacridin-10-yl)acetamide
CID 16605874
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CID 78815678
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 16563517
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(4-phenylpiperazin-1-yl)acetamide
CID 26551879
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 18141671
[2-[1,3-benzothiazol-2-yl(ethyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 166435373
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CID 87011101
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 26570197
N-(1,3-benzothiazol-2-yl)-N-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 34253736
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(4-propanoyl-1,4-diazepan-1-yl)acetamide
CID 87021844
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(4-fluorophenyl)acetamide
CID 30797489
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,5-dinitrobenzamide
CID 41026996

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-nitropyrazol-1-yl)acetamide (CID 47045997) is N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-nitropyrazol-1-yl)acetamide is CCN(C(=O)Cn1ccc([N+](=O)[O-])n1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-nitropyrazol-1-yl)acetamide?
The InChIKey is ODSUIUIKJSVSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3S/c1-2-18(14-15-10-5-3-4-6-11(10)23-14)13(20)9-17-8-7-12(16-17)19(21)22/h3-8H,2,9H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-nitropyrazol-1-yl)acetamide?
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(3-nitropyrazol-1-yl)acetamide has a molecular weight of 331.36 g/mol, XLogP of 2.45, 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-ethyl-2-(3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 47045997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).