[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] pyridine-4-carboxylate

C15H8F3N3O3S — CID 23905180

IUPAC[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] pyridine-4-carboxylate
SMILESO=C(COC(=O)c1ccncc1)Nc1nc2c(F)c(F)c(F)cc2s1
InChIInChI=1S/C15H8F3N3O3S/c16-8-5-9-13(12(18)11(8)17)21-15(25-9)20-10(22)6-24-14(23)7-1-3-19-4-2-7/h1-5H,6H2,(H,20,21,22)
InChIKeyCVLSHQLAHPXXRU-UHFFFAOYSA-N
MW367.31 g/mol
LogP2.90
Rot. Bonds4

About [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] pyridine-4-carboxylate

[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] pyridine-4-carboxylate (PubChem CID 23905180) has the molecular formula C15H8F3N3O3S and a molecular weight of 367.31 g/mol. Its IUPAC name is [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] pyridine-4-carboxylate
PubChem CID23905180
Molecular FormulaC15H8F3N3O3S
Molecular Weight367.31 g/mol
Exact Mass367.02
IUPAC Name[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] pyridine-4-carboxylate
SMILESO=C(COC(=O)c1ccncc1)Nc1nc2c(F)c(F)c(F)cc2s1
InChIInChI=1S/C15H8F3N3O3S/c16-8-5-9-13(12(18)11(8)17)21-15(25-9)20-10(22)6-24-14(23)7-1-3-19-4-2-7/h1-5H,6H2,(H,20,21,22)
InChIKeyCVLSHQLAHPXXRU-UHFFFAOYSA-N
XLogP2.90
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2-[(6-Methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate
CID 4784466
[1-[[4-(3,4-Difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 4880900
[2-Oxo-2-(1,3-thiazol-2-ylamino)ethyl] 2-methylquinoline-4-carboxylate
CID 2166024
[2-[(6-Methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 2447914
[2-[(6-Methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 2448427
Pyridine-2-carboxylic acid (4-phenyl-thiazol-2-ylcarbamoyl)-methyl ester
CID 3155677
N-(1,3-benzothiazol-2-yl)pyridine-4-carboxamide
CID 790426
N-(4,6-difluorobenzo[d]thiazol-2-yl)isonicotinamide
CID 49852458
[2-Oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 5-methylpyrazine-2-carboxylate
CID 2344874
1-(6-Fluorobenzo[d]thiazol-2-yl)azetidin-3-yl nicotinate
CID 71796030
Ethyl 2-(2-benzothiazolylamino)-3,3,3-trifluoro-2-nicotinamidopropionate
CID 571603
[1-Butyl-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 3-iodopyridine-4-carboxylate
CID 21414447

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] pyridine-4-carboxylate?
The IUPAC name of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] pyridine-4-carboxylate (CID 23905180) is [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] pyridine-4-carboxylate is O=C(COC(=O)c1ccncc1)Nc1nc2c(F)c(F)c(F)cc2s1.
What is the InChIKey of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] pyridine-4-carboxylate?
The InChIKey is CVLSHQLAHPXXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N3O3S/c16-8-5-9-13(12(18)11(8)17)21-15(25-9)20-10(22)6-24-14(23)7-1-3-19-4-2-7/h1-5H,6H2,(H,20,21,22).
What are the key properties of [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] pyridine-4-carboxylate?
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] pyridine-4-carboxylate has a molecular weight of 367.31 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] pyridine-4-carboxylate is sourced from PubChem (CID 23905180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).