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

C20H14N4O4S — CID 7599269

IUPACN-(1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)c1cccn(Cc2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C20H14N4O4S/c25-18(22-20-21-16-8-1-2-9-17(16)29-20)15-7-4-10-23(19(15)26)12-13-5-3-6-14(11-13)24(27)28/h1-11H,12H2,(H,21,22,25)
InChIKeyJURTUYLMCUEHGZ-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.67
Rot. Bonds5

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

N-(1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 7599269) has the molecular formula C20H14N4O4S and a molecular weight of 406.42 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
PubChem CID7599269
Molecular FormulaC20H14N4O4S
Molecular Weight406.42 g/mol
Exact Mass406.07
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)c1cccn(Cc2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C20H14N4O4S/c25-18(22-20-21-16-8-1-2-9-17(16)29-20)15-7-4-10-23(19(15)26)12-13-5-3-6-14(11-13)24(27)28/h1-11H,12H2,(H,21,22,25)
InChIKeyJURTUYLMCUEHGZ-UHFFFAOYSA-N
XLogP3.67
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.67
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-(6-methyl-1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 16803770
N-(1,3-benzothiazol-2-yl)-1-[(3-chlorophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 7599139
1-[(2-fluorophenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide
CID 16803768
N-(3,5-dimethylphenyl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 7599231
N-(3-methylphenyl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 7599175
N-(1,3-benzothiazol-2-yl)-1-[(2,5-dimethylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 7598690
1-[(3-fluorophenyl)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide
CID 7597651
N-(3-acetylphenyl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 7599212
N-(2,5-difluorophenyl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 7599222
1-[(3-methylphenyl)methyl]-N-(3-nitrophenyl)-2-oxopyridine-3-carboxamide
CID 7598295
1-[(3-methylphenyl)methoxy]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide
CID 46259869
1-[(3-chlorophenyl)methyl]-N-(4-nitrophenyl)-2-oxopyridine-3-carboxamide
CID 7599052

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide (CID 7599269) is N-(1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide is O=C(Nc1nc2ccccc2s1)c1cccn(Cc2cccc([N+](=O)[O-])c2)c1=O.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide?
The InChIKey is JURTUYLMCUEHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O4S/c25-18(22-20-21-16-8-1-2-9-17(16)29-20)15-7-4-10-23(19(15)26)12-13-5-3-6-14(11-13)24(27)28/h1-11H,12H2,(H,21,22,25).
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 406.42 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 7599269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).