N-(6-nitro-1,3-benzothiazol-2-yl)-2-(3,4,5-trifluoroanilino)pyridine-3-carboxamide

C19H10F3N5O3S — CID 54765287

IUPACN-(6-nitro-1,3-benzothiazol-2-yl)-2-(3,4,5-trifluoroanilino)pyridine-3-carboxamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cccnc1Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H10F3N5O3S/c20-12-6-9(7-13(21)16(12)22)24-17-11(2-1-5-23-17)18(28)26-19-25-14-4-3-10(27(29)30)8-15(14)31-19/h1-8H,(H,23,24)(H,25,26,28)
InChIKeyIJYFZBJJFOBGFR-UHFFFAOYSA-N
MW445.38 g/mol
LogP5.01
Rot. Bonds5

About N-(6-nitro-1,3-benzothiazol-2-yl)-2-(3,4,5-trifluoroanilino)pyridine-3-carboxamide

N-(6-nitro-1,3-benzothiazol-2-yl)-2-(3,4,5-trifluoroanilino)pyridine-3-carboxamide (PubChem CID 54765287) has the molecular formula C19H10F3N5O3S and a molecular weight of 445.38 g/mol. Its IUPAC name is N-(6-nitro-1,3-benzothiazol-2-yl)-2-(3,4,5-trifluoroanilino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(6-nitro-1,3-benzothiazol-2-yl)-2-(3,4,5-trifluoroanilino)pyridine-3-carboxamide
PubChem CID54765287
Molecular FormulaC19H10F3N5O3S
Molecular Weight445.38 g/mol
Exact Mass445.05
IUPAC NameN-(6-nitro-1,3-benzothiazol-2-yl)-2-(3,4,5-trifluoroanilino)pyridine-3-carboxamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cccnc1Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H10F3N5O3S/c20-12-6-9(7-13(21)16(12)22)24-17-11(2-1-5-23-17)18(28)26-19-25-14-4-3-10(27(29)30)8-15(14)31-19/h1-8H,(H,23,24)(H,25,26,28)
InChIKeyIJYFZBJJFOBGFR-UHFFFAOYSA-N
XLogP5.01
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.38
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(1,3-benzothiazol-6-yl)amino]-4-(cyclopropylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
CID 90155396
N-(6-acetamido-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 958632
N-(6-nitro-1,3-benzothiazol-2-yl)isonicotinamide
CID 731722
N-[Benzo[d]thiazol-2-yl]nicotinamide
CID 571618
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfanylpyridine-3-carboxamide
CID 2486876
N-[2,2,2-trifluoro-1-({6-nitro-1,3-benzothiazol-2-yl}amino)-1-(trifluoromethyl)ethyl]benzamide
CID 570353
N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]pyridine-3-carboxamide
CID 1258198
N3-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-methoxyanilino)nicotinamide
CID 57394067
N3-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-fluoroanilino)nicotinamide
CID 57394068
2-anilino-N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 57401063
(S)-6-(benzo[d]thiazol-6-ylamino)-4-(cyclopropylamino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)nicotinamide
CID 90134669
6-(1,3-benzothiazol-6-ylamino)-N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 90155107

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)-2-(3,4,5-trifluoroanilino)pyridine-3-carboxamide?
The IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)-2-(3,4,5-trifluoroanilino)pyridine-3-carboxamide (CID 54765287) is N-(6-nitro-1,3-benzothiazol-2-yl)-2-(3,4,5-trifluoroanilino)pyridine-3-carboxamide.
What is the SMILES notation for N-(6-nitro-1,3-benzothiazol-2-yl)-2-(3,4,5-trifluoroanilino)pyridine-3-carboxamide?
The canonical SMILES for N-(6-nitro-1,3-benzothiazol-2-yl)-2-(3,4,5-trifluoroanilino)pyridine-3-carboxamide is O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cccnc1Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of N-(6-nitro-1,3-benzothiazol-2-yl)-2-(3,4,5-trifluoroanilino)pyridine-3-carboxamide?
The InChIKey is IJYFZBJJFOBGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F3N5O3S/c20-12-6-9(7-13(21)16(12)22)24-17-11(2-1-5-23-17)18(28)26-19-25-14-4-3-10(27(29)30)8-15(14)31-19/h1-8H,(H,23,24)(H,25,26,28).
What are the key properties of N-(6-nitro-1,3-benzothiazol-2-yl)-2-(3,4,5-trifluoroanilino)pyridine-3-carboxamide?
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(3,4,5-trifluoroanilino)pyridine-3-carboxamide has a molecular weight of 445.38 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-1,3-benzothiazol-2-yl)-2-(3,4,5-trifluoroanilino)pyridine-3-carboxamide is sourced from PubChem (CID 54765287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).