N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide

C18H13N5O4S — CID 108728735

IUPACN-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide
SMILESCOc1ccccc1-c1csc2nc(NC(=O)c3ccccc3[N+](=O)[O-])nn12
InChIInChI=1S/C18H13N5O4S/c1-27-15-9-5-3-6-11(15)14-10-28-18-20-17(21-22(14)18)19-16(24)12-7-2-4-8-13(12)23(25)26/h2-10H,1H3,(H,19,21,24)
InChIKeyQHPYQHZBAWTDIM-UHFFFAOYSA-N
MW395.40 g/mol
LogP3.63
Rot. Bonds5

About N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide

N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide (PubChem CID 108728735) has the molecular formula C18H13N5O4S and a molecular weight of 395.40 g/mol. Its IUPAC name is N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide
PubChem CID108728735
Molecular FormulaC18H13N5O4S
Molecular Weight395.40 g/mol
Exact Mass395.07
IUPAC NameN-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide
SMILESCOc1ccccc1-c1csc2nc(NC(=O)c3ccccc3[N+](=O)[O-])nn12
InChIInChI=1S/C18H13N5O4S/c1-27-15-9-5-3-6-11(15)14-10-28-18-20-17(21-22(14)18)19-16(24)12-7-2-4-8-13(12)23(25)26/h2-10H,1H3,(H,19,21,24)
InChIKeyQHPYQHZBAWTDIM-UHFFFAOYSA-N
XLogP3.63
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
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

4-chloro-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-nitrobenzamide
CID 108728711
N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]naphthalene-1-carboxamide
CID 108752665
N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-morpholin-4-yl-3-nitrobenzamide
CID 108728721
4-bromo-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
CID 108728841
N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-methyl-3-nitrobenzamide
CID 108729127
N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-5-methylfuran-2-carboxamide
CID 108728826
N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4,5-dimethoxy-2-nitrobenzamide
CID 108742367
4-[[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-3-nitrobenzenesulfonamide
CID 108772503
N-[6-(4-acetamidophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-methoxybenzamide
CID 108752948
2-(4-chlorophenyl)-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 108809594
4-chloro-N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide
CID 108742466
4-methoxy-N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzenesulfonamide
CID 108780737

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide?
The IUPAC name of N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide (CID 108728735) is N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide.
What is the SMILES notation for N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide?
The canonical SMILES for N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide is COc1ccccc1-c1csc2nc(NC(=O)c3ccccc3[N+](=O)[O-])nn12.
What is the InChIKey of N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide?
The InChIKey is QHPYQHZBAWTDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O4S/c1-27-15-9-5-3-6-11(15)14-10-28-18-20-17(21-22(14)18)19-16(24)12-7-2-4-8-13(12)23(25)26/h2-10H,1H3,(H,19,21,24).
What are the key properties of N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide?
N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide has a molecular weight of 395.40 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 108728735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).