N-(2-acetamido-1,3-benzothiazol-6-yl)-1-methyl-4-nitropyrazole-3-carboxamide

C14H12N6O4S — CID 5068246

IUPACN-(2-acetamido-1,3-benzothiazol-6-yl)-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCC(=O)Nc1nc2ccc(NC(=O)c3nn(C)cc3[N+](=O)[O-])cc2s1
InChIInChI=1S/C14H12N6O4S/c1-7(21)15-14-17-9-4-3-8(5-11(9)25-14)16-13(22)12-10(20(23)24)6-19(2)18-12/h3-6H,1-2H3,(H,16,22)(H,15,17,21)
InChIKeyAWQINOFBWBWOOC-UHFFFAOYSA-N
MW360.36 g/mol
LogP2.15
Rot. Bonds4

About N-(2-acetamido-1,3-benzothiazol-6-yl)-1-methyl-4-nitropyrazole-3-carboxamide

N-(2-acetamido-1,3-benzothiazol-6-yl)-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 5068246) has the molecular formula C14H12N6O4S and a molecular weight of 360.36 g/mol. Its IUPAC name is N-(2-acetamido-1,3-benzothiazol-6-yl)-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-acetamido-1,3-benzothiazol-6-yl)-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID5068246
Molecular FormulaC14H12N6O4S
Molecular Weight360.36 g/mol
Exact Mass360.06
IUPAC NameN-(2-acetamido-1,3-benzothiazol-6-yl)-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCC(=O)Nc1nc2ccc(NC(=O)c3nn(C)cc3[N+](=O)[O-])cc2s1
InChIInChI=1S/C14H12N6O4S/c1-7(21)15-14-17-9-4-3-8(5-11(9)25-14)16-13(22)12-10(20(23)24)6-19(2)18-12/h3-6H,1-2H3,(H,16,22)(H,15,17,21)
InChIKeyAWQINOFBWBWOOC-UHFFFAOYSA-N
XLogP2.15
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-acetamido-1,3-benzothiazol-2-yl)-1-methyl-3-(4-nitrophenyl)pyrazole-4-carboxamide
CID 167809163
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 4622508
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-5-nitrobenzamide
CID 55969851
N-(6-acetamido-1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide
CID 5239584
1-methyl-4-nitro-N-phenylpyrazole-3-carboxamide
CID 536040
N-(2-acetamido-1,3-benzothiazol-6-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 51090475
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56572354
N-(2-acetamido-1,3-benzothiazol-6-yl)-5-bromothiophene-2-carboxamide
CID 55769726
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropanamide
CID 46290994
N-(2-acetamido-1,3-benzothiazol-6-yl)-1-tert-butylpyrazole-4-carboxamide
CID 51123617
N-(2-acetamido-1,3-benzothiazol-6-yl)-1-tert-butyl-5-propan-2-ylpyrazole-3-carboxamide
CID 55970236
(E)-N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 6045967

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamido-1,3-benzothiazol-6-yl)-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-(2-acetamido-1,3-benzothiazol-6-yl)-1-methyl-4-nitropyrazole-3-carboxamide (CID 5068246) is N-(2-acetamido-1,3-benzothiazol-6-yl)-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-(2-acetamido-1,3-benzothiazol-6-yl)-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-(2-acetamido-1,3-benzothiazol-6-yl)-1-methyl-4-nitropyrazole-3-carboxamide is CC(=O)Nc1nc2ccc(NC(=O)c3nn(C)cc3[N+](=O)[O-])cc2s1.
What is the InChIKey of N-(2-acetamido-1,3-benzothiazol-6-yl)-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is AWQINOFBWBWOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O4S/c1-7(21)15-14-17-9-4-3-8(5-11(9)25-14)16-13(22)12-10(20(23)24)6-19(2)18-12/h3-6H,1-2H3,(H,16,22)(H,15,17,21).
What are the key properties of N-(2-acetamido-1,3-benzothiazol-6-yl)-1-methyl-4-nitropyrazole-3-carboxamide?
N-(2-acetamido-1,3-benzothiazol-6-yl)-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 360.36 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamido-1,3-benzothiazol-6-yl)-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 5068246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).