N-(4-acetyl-1,3-thiazol-2-yl)-2-nitrobenzamide

C12H9N3O4S — CID 24555768

IUPACN-(4-acetyl-1,3-thiazol-2-yl)-2-nitrobenzamide
SMILESCC(=O)c1csc(NC(=O)c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H9N3O4S/c1-7(16)9-6-20-12(13-9)14-11(17)8-4-2-3-5-10(8)15(18)19/h2-6H,1H3,(H,13,14,17)
InChIKeyZLGOKGULZCSBIG-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.51
Rot. Bonds4

About N-(4-acetyl-1,3-thiazol-2-yl)-2-nitrobenzamide

N-(4-acetyl-1,3-thiazol-2-yl)-2-nitrobenzamide (PubChem CID 24555768) has the molecular formula C12H9N3O4S and a molecular weight of 291.29 g/mol. Its IUPAC name is N-(4-acetyl-1,3-thiazol-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4-acetyl-1,3-thiazol-2-yl)-2-nitrobenzamide
PubChem CID24555768
Molecular FormulaC12H9N3O4S
Molecular Weight291.29 g/mol
Exact Mass291.03
IUPAC NameN-(4-acetyl-1,3-thiazol-2-yl)-2-nitrobenzamide
SMILESCC(=O)c1csc(NC(=O)c2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H9N3O4S/c1-7(16)9-6-20-12(13-9)14-11(17)8-4-2-3-5-10(8)15(18)19/h2-6H,1H3,(H,13,14,17)
InChIKeyZLGOKGULZCSBIG-UHFFFAOYSA-N
XLogP2.51
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 902953
N-(4-acetyl-1,3-thiazol-2-yl)-2,3-dimethylbenzamide
CID 47143245
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 4200583
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 8801401
N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 5189865
N-(4-acetyl-1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 78913584
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 7193011
N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 19219294
N-(4-acetyl-1,3-thiazol-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55435383
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 4622508
N-(4-acetyl-1,3-thiazol-2-yl)quinoline-2-carboxamide
CID 24555770
N-(4-acetyl-1,3-thiazol-2-yl)-3-fluoro-5-nitrobenzamide
CID 78953289

Frequently Asked Questions

What is the IUPAC name of N-(4-acetyl-1,3-thiazol-2-yl)-2-nitrobenzamide?
The IUPAC name of N-(4-acetyl-1,3-thiazol-2-yl)-2-nitrobenzamide (CID 24555768) is N-(4-acetyl-1,3-thiazol-2-yl)-2-nitrobenzamide.
What is the SMILES notation for N-(4-acetyl-1,3-thiazol-2-yl)-2-nitrobenzamide?
The canonical SMILES for N-(4-acetyl-1,3-thiazol-2-yl)-2-nitrobenzamide is CC(=O)c1csc(NC(=O)c2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of N-(4-acetyl-1,3-thiazol-2-yl)-2-nitrobenzamide?
The InChIKey is ZLGOKGULZCSBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4S/c1-7(16)9-6-20-12(13-9)14-11(17)8-4-2-3-5-10(8)15(18)19/h2-6H,1H3,(H,13,14,17).
What are the key properties of N-(4-acetyl-1,3-thiazol-2-yl)-2-nitrobenzamide?
N-(4-acetyl-1,3-thiazol-2-yl)-2-nitrobenzamide has a molecular weight of 291.29 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetyl-1,3-thiazol-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 24555768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).