N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide

C14H10F2N6O6S — CID 19530051

IUPACN-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)Nc1nc2ccc(OC(F)F)cc2s1
InChIInChI=1S/C14H10F2N6O6S/c1-6-11(21(24)25)12(22(26)27)19-20(6)5-10(23)18-14-17-8-3-2-7(28-13(15)16)4-9(8)29-14/h2-4,13H,5H2,1H3,(H,17,18,23)
InChIKeyCIEAUYMERAVEGF-UHFFFAOYSA-N
MW428.33 g/mol
LogP2.86
Rot. Bonds7

About N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide

N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide (PubChem CID 19530051) has the molecular formula C14H10F2N6O6S and a molecular weight of 428.33 g/mol. Its IUPAC name is N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
PubChem CID19530051
Molecular FormulaC14H10F2N6O6S
Molecular Weight428.33 g/mol
Exact Mass428.04
IUPAC NameN-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)Nc1nc2ccc(OC(F)F)cc2s1
InChIInChI=1S/C14H10F2N6O6S/c1-6-11(21(24)25)12(22(26)27)19-20(6)5-10(23)18-14-17-8-3-2-7(28-13(15)16)4-9(8)29-14/h2-4,13H,5H2,1H3,(H,17,18,23)
InChIKeyCIEAUYMERAVEGF-UHFFFAOYSA-N
XLogP2.86
TPSA155.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19515829
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 19525630
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 19529358
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263168
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide
CID 19476515
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 19523374
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 4866541
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420023
2-(ethylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 122624925
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 19549628
N-(4-bromo-2-fluorophenyl)-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19529862
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461707

Frequently Asked Questions

What is the IUPAC name of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
The IUPAC name of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide (CID 19530051) is N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide is Cc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)Nc1nc2ccc(OC(F)F)cc2s1.
What is the InChIKey of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
The InChIKey is CIEAUYMERAVEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N6O6S/c1-6-11(21(24)25)12(22(26)27)19-20(6)5-10(23)18-14-17-8-3-2-7(28-13(15)16)4-9(8)29-14/h2-4,13H,5H2,1H3,(H,17,18,23).
What are the key properties of N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide?
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide has a molecular weight of 428.33 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19530051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).