2-[1,1-dioxo-2-(4-pyrazol-1-ylphenyl)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide

C18H16N4O4S — CID 59613961

IUPAC2-[1,1-dioxo-2-(4-pyrazol-1-ylphenyl)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide
SMILESO=C(CC1c2ccccc2S(=O)(=O)N1c1ccc(-n2cccn2)cc1)NO
InChIInChI=1S/C18H16N4O4S/c23-18(20-24)12-16-15-4-1-2-5-17(15)27(25,26)22(16)14-8-6-13(7-9-14)21-11-3-10-19-21/h1-11,16,24H,12H2,(H,20,23)
InChIKeyMNDXXQCHSQGQAG-UHFFFAOYSA-N
MW384.42 g/mol
LogP2.02
Rot. Bonds4

About 2-[1,1-dioxo-2-(4-pyrazol-1-ylphenyl)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide

2-[1,1-dioxo-2-(4-pyrazol-1-ylphenyl)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide (PubChem CID 59613961) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is 2-[1,1-dioxo-2-(4-pyrazol-1-ylphenyl)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[1,1-dioxo-2-(4-pyrazol-1-ylphenyl)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide
PubChem CID59613961
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name2-[1,1-dioxo-2-(4-pyrazol-1-ylphenyl)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide
SMILESO=C(CC1c2ccccc2S(=O)(=O)N1c1ccc(-n2cccn2)cc1)NO
InChIInChI=1S/C18H16N4O4S/c23-18(20-24)12-16-15-4-1-2-5-17(15)27(25,26)22(16)14-8-6-13(7-9-14)21-11-3-10-19-21/h1-11,16,24H,12H2,(H,20,23)
InChIKeyMNDXXQCHSQGQAG-UHFFFAOYSA-N
XLogP2.02
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1,1-dioxo-2-[3-(trifluoromethoxy)phenyl]-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide
CID 25115633
N-hydroxy-2-[2-[4-[1-(2-methylquinolin-4-yl)ethoxy]phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetamide
CID 25117240
2-[1,1-dioxo-2-phenyl-5-(trifluoromethoxy)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide
CID 140557854
2-[2-(1-benzylpiperidin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide
CID 25116567
N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]propanamide
CID 118723776
N-benzyl-N-cyclopropyl-4-pyrazol-1-ylbenzamide
CID 38270812
N-propan-2-yl-2-[(4-pyrazol-1-ylphenyl)methylamino]acetamide
CID 43232183
N-cyclopropyl-3-[(4-pyrazol-1-ylphenyl)methylamino]propanamide
CID 78978276
N-(1,1-dioxothiolan-3-yl)-N-propyl-4-pyrazol-1-ylbenzamide
CID 78798903
4-pyrazol-1-ylbenzoate
CID 5158283
1-(4-bromophenyl)pyrazole
CID 10443564
(3R)-N-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 96539026

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-2-(4-pyrazol-1-ylphenyl)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide?
The IUPAC name of 2-[1,1-dioxo-2-(4-pyrazol-1-ylphenyl)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide (CID 59613961) is 2-[1,1-dioxo-2-(4-pyrazol-1-ylphenyl)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide.
What is the SMILES notation for 2-[1,1-dioxo-2-(4-pyrazol-1-ylphenyl)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide?
The canonical SMILES for 2-[1,1-dioxo-2-(4-pyrazol-1-ylphenyl)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide is O=C(CC1c2ccccc2S(=O)(=O)N1c1ccc(-n2cccn2)cc1)NO.
What is the InChIKey of 2-[1,1-dioxo-2-(4-pyrazol-1-ylphenyl)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide?
The InChIKey is MNDXXQCHSQGQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c23-18(20-24)12-16-15-4-1-2-5-17(15)27(25,26)22(16)14-8-6-13(7-9-14)21-11-3-10-19-21/h1-11,16,24H,12H2,(H,20,23).
What are the key properties of 2-[1,1-dioxo-2-(4-pyrazol-1-ylphenyl)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide?
2-[1,1-dioxo-2-(4-pyrazol-1-ylphenyl)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide has a molecular weight of 384.42 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-2-(4-pyrazol-1-ylphenyl)-3H-1,2-benzothiazol-3-yl]-N-hydroxyacetamide is sourced from PubChem (CID 59613961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).