N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide

C16H12N4O3S — CID 5170199

IUPACN-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
SMILESCc1ccccc1-c1nnc(NC(=O)c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C16H12N4O3S/c1-10-6-2-3-7-11(10)15-18-19-16(24-15)17-14(21)12-8-4-5-9-13(12)20(22)23/h2-9H,1H3,(H,17,19,21)
InChIKeyHSNQFGQCLUTDIE-UHFFFAOYSA-N
MW340.36 g/mol
LogP3.67
Rot. Bonds4

About N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide

N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide (PubChem CID 5170199) has the molecular formula C16H12N4O3S and a molecular weight of 340.36 g/mol. Its IUPAC name is N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
PubChem CID5170199
Molecular FormulaC16H12N4O3S
Molecular Weight340.36 g/mol
Exact Mass340.06
IUPAC NameN-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
SMILESCc1ccccc1-c1nnc(NC(=O)c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C16H12N4O3S/c1-10-6-2-3-7-11(10)15-18-19-16(24-15)17-14(21)12-8-4-5-9-13(12)20(22)23/h2-9H,1H3,(H,17,19,21)
InChIKeyHSNQFGQCLUTDIE-UHFFFAOYSA-N
XLogP3.67
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.67
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

5-chloro-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 4654719
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 7193011
N-(4-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 902953
4-fluoro-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3656618
N-(6-methylpyridazin-3-yl)-2-nitrobenzamide
CID 176835874
N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 1451463
N-[5-[4-(2,4-dinitrophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 118710356
2-nitro-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4254017
2-chloro-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 60576133
2-nitro-N-(5-phenyl-1,3-thiazol-2-yl)benzamide
CID 47028167
N-(4-acetyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 24555768
N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-nitrobenzamide
CID 3307007

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
The IUPAC name of N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide (CID 5170199) is N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide.
What is the SMILES notation for N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
The canonical SMILES for N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide is Cc1ccccc1-c1nnc(NC(=O)c2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
The InChIKey is HSNQFGQCLUTDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3S/c1-10-6-2-3-7-11(10)15-18-19-16(24-15)17-14(21)12-8-4-5-9-13(12)20(22)23/h2-9H,1H3,(H,17,19,21).
What are the key properties of N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide has a molecular weight of 340.36 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 5170199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).