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

C20H13FN4O4S — CID 16803768

IUPAC1-[(2-fluorophenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cccn(Cc2ccccc2F)c1=O
InChIInChI=1S/C20H13FN4O4S/c21-15-6-2-1-4-12(15)11-24-9-3-5-14(19(24)27)18(26)23-20-22-16-8-7-13(25(28)29)10-17(16)30-20/h1-10H,11H2,(H,22,23,26)
InChIKeyFWDDJBXHNKRGRJ-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.81
Rot. Bonds5

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

1-[(2-fluorophenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide (PubChem CID 16803768) has the molecular formula C20H13FN4O4S and a molecular weight of 424.41 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide
PubChem CID16803768
Molecular FormulaC20H13FN4O4S
Molecular Weight424.41 g/mol
Exact Mass424.06
IUPAC Name1-[(2-fluorophenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cccn(Cc2ccccc2F)c1=O
InChIInChI=1S/C20H13FN4O4S/c21-15-6-2-1-4-12(15)11-24-9-3-5-14(19(24)27)18(26)23-20-22-16-8-7-13(25(28)29)10-17(16)30-20/h1-10H,11H2,(H,22,23,26)
InChIKeyFWDDJBXHNKRGRJ-UHFFFAOYSA-N
XLogP3.81
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.81
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
N-(6-methyl-1,3-benzothiazol-2-yl)-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 16803770
2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7329698
1-[(3-methylphenyl)methoxy]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide
CID 46259869
N-(1,3-benzothiazol-2-yl)-1-[(2,5-dimethylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 7598690
2-chloro-6-fluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 43952178
1-[(3-fluorophenyl)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide
CID 7597651
N-(1,3-benzothiazol-2-yl)-1-[(2-fluorophenyl)methoxy]-2-oxopyridine-3-carboxamide
CID 7190115
N-(6-nitro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 4113143
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
2-(4-fluoroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 57394068
5-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 19629690

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide (CID 16803768) is 1-[(2-fluorophenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide is O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cccn(Cc2ccccc2F)c1=O.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide?
The InChIKey is FWDDJBXHNKRGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN4O4S/c21-15-6-2-1-4-12(15)11-24-9-3-5-14(19(24)27)18(26)23-20-22-16-8-7-13(25(28)29)10-17(16)30-20/h1-10H,11H2,(H,22,23,26).
What are the key properties of 1-[(2-fluorophenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide?
1-[(2-fluorophenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide has a molecular weight of 424.41 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 16803768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).