N-(6-methyl-1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide

C21H16N4O4S — CID 16803770

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
SMILESCc1ccc2nc(NC(=O)c3cccn(Cc4cccc([N+](=O)[O-])c4)c3=O)sc2c1
InChIInChI=1S/C21H16N4O4S/c1-13-7-8-17-18(10-13)30-21(22-17)23-19(26)16-6-3-9-24(20(16)27)12-14-4-2-5-15(11-14)25(28)29/h2-11H,12H2,1H3,(H,22,23,26)
InChIKeyVJFOMEFXNOQUAN-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.98
Rot. Bonds5

About N-(6-methyl-1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide

N-(6-methyl-1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 16803770) has the molecular formula C21H16N4O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
PubChem CID16803770
Molecular FormulaC21H16N4O4S
Molecular Weight420.45 g/mol
Exact Mass420.09
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
SMILESCc1ccc2nc(NC(=O)c3cccn(Cc4cccc([N+](=O)[O-])c4)c3=O)sc2c1
InChIInChI=1S/C21H16N4O4S/c1-13-7-8-17-18(10-13)30-21(22-17)23-19(26)16-6-3-9-24(20(16)27)12-14-4-2-5-15(11-14)25(28)29/h2-11H,12H2,1H3,(H,22,23,26)
InChIKeyVJFOMEFXNOQUAN-UHFFFAOYSA-N
XLogP3.98
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.98
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

N-(1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 7599269
1-[(3-fluorophenyl)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide
CID 7597651
N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 50806855
N-(3-methylphenyl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 7599175
1-[(3-methylphenyl)methoxy]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide
CID 46259869
N-(3,5-dimethylphenyl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 7599231
1-[(2-fluorophenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide
CID 16803768
1-[(3-methylphenyl)methyl]-N-(3-nitrophenyl)-2-oxopyridine-3-carboxamide
CID 7598295
N-(3-acetylphenyl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 7599212
N-(1,3-benzothiazol-2-yl)-1-[(3-chlorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 7599139
N-(1,3-benzothiazol-2-yl)-1-[(2,5-dimethylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 7598690
N-(2-methoxy-5-nitrophenyl)-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 48520347

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide (CID 16803770) is N-(6-methyl-1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide is Cc1ccc2nc(NC(=O)c3cccn(Cc4cccc([N+](=O)[O-])c4)c3=O)sc2c1.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide?
The InChIKey is VJFOMEFXNOQUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4S/c1-13-7-8-17-18(10-13)30-21(22-17)23-19(26)16-6-3-9-24(20(16)27)12-14-4-2-5-15(11-14)25(28)29/h2-11H,12H2,1H3,(H,22,23,26).
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide?
N-(6-methyl-1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 420.45 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 16803770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).