2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

C14H12ClN5O3S — CID 19529358

IUPAC2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1ccc2nc(NC(=O)Cn3nc([N+](=O)[O-])c(Cl)c3C)sc2c1
InChIInChI=1S/C14H12ClN5O3S/c1-7-3-4-9-10(5-7)24-14(16-9)17-11(21)6-19-8(2)12(15)13(18-19)20(22)23/h3-5H,6H2,1-2H3,(H,16,17,21)
InChIKeyBNUBKPZAQKCNHI-UHFFFAOYSA-N
MW365.80 g/mol
LogP3.31
Rot. Bonds4

About 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 19529358) has the molecular formula C14H12ClN5O3S and a molecular weight of 365.80 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID19529358
Molecular FormulaC14H12ClN5O3S
Molecular Weight365.80 g/mol
Exact Mass365.03
IUPAC Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
SMILESCc1ccc2nc(NC(=O)Cn3nc([N+](=O)[O-])c(Cl)c3C)sc2c1
InChIInChI=1S/C14H12ClN5O3S/c1-7-3-4-9-10(5-7)24-14(16-9)17-11(21)6-19-8(2)12(15)13(18-19)20(22)23/h3-5H,6H2,1-2H3,(H,16,17,21)
InChIKeyBNUBKPZAQKCNHI-UHFFFAOYSA-N
XLogP3.31
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.80
LogP ≤ 53.31
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

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]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19530051
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 9420023
2-(4-chloro-3-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 19521013
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19515829
2-(4-bromo-5-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 19517786
N-(1,3-benzothiazol-2-yl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetamide
CID 5302441
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 60546354
3-(4-chloro-5-methylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 19552362
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 993821
2-[4-(4-chlorophenyl)-6-oxopyrimidin-1-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 30935983
2-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 836502

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (CID 19529358) is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is Cc1ccc2nc(NC(=O)Cn3nc([N+](=O)[O-])c(Cl)c3C)sc2c1.
What is the InChIKey of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is BNUBKPZAQKCNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O3S/c1-7-3-4-9-10(5-7)24-14(16-9)17-11(21)6-19-8(2)12(15)13(18-19)20(22)23/h3-5H,6H2,1-2H3,(H,16,17,21).
What are the key properties of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 365.80 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 19529358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).