2-(4-fluoroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide

C19H12FN5O3S — CID 57394068

IUPAC2-(4-fluoroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cccnc1Nc1ccc(F)cc1
InChIInChI=1S/C19H12FN5O3S/c20-11-3-5-12(6-4-11)22-17-14(2-1-9-21-17)18(26)24-19-23-15-8-7-13(25(27)28)10-16(15)29-19/h1-10H,(H,21,22)(H,23,24,26)
InChIKeyOVXXIKQMELSIES-UHFFFAOYSA-N
MW409.40 g/mol
LogP4.73
Rot. Bonds5

About 2-(4-fluoroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide

2-(4-fluoroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide (PubChem CID 57394068) has the molecular formula C19H12FN5O3S and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluoroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
PubChem CID57394068
Molecular FormulaC19H12FN5O3S
Molecular Weight409.40 g/mol
Exact Mass409.06
IUPAC Name2-(4-fluoroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cccnc1Nc1ccc(F)cc1
InChIInChI=1S/C19H12FN5O3S/c20-11-3-5-12(6-4-11)22-17-14(2-1-9-21-17)18(26)24-19-23-15-8-7-13(25(27)28)10-16(15)29-19/h1-10H,(H,21,22)(H,23,24,26)
InChIKeyOVXXIKQMELSIES-UHFFFAOYSA-N
XLogP4.73
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 54.73
H-Bond Donors ≤ 52
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-fluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyanilino)pyridine-3-carboxamide
CID 54612749
N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine
CID 56575673
2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7329698
6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082
N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 693354
N-(6-nitro-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 4113143
5-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 19629690
4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 19629220
2-anilino-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 30860152
N-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]cyclopropanecarboxamide
CID 56575055
1-[(2-fluorophenyl)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide
CID 16803768
2-chloro-6-fluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 43952178

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide?
The IUPAC name of 2-(4-fluoroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide (CID 57394068) is 2-(4-fluoroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-fluoroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-(4-fluoroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide is O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cccnc1Nc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluoroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide?
The InChIKey is OVXXIKQMELSIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FN5O3S/c20-11-3-5-12(6-4-11)22-17-14(2-1-9-21-17)18(26)24-19-23-15-8-7-13(25(27)28)10-16(15)29-19/h1-10H,(H,21,22)(H,23,24,26).
What are the key properties of 2-(4-fluoroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide?
2-(4-fluoroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide has a molecular weight of 409.40 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 57394068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).