2-[2-[2-[(2-fluoroethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C13H18FN3O3S2 — CID 91347662

IUPAC2-[2-[2-[(2-fluoroethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCN2C(=O)CCC2CNCCF)n1
InChIInChI=1S/C13H18FN3O3S2/c14-3-4-15-7-9-1-2-11(18)17(9)5-6-21-13-16-10(8-22-13)12(19)20/h8-9,15H,1-7H2,(H,19,20)
InChIKeyIEEZXYFNTPTXDY-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.48
Rot. Bonds9

About 2-[2-[2-[(2-fluoroethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[2-[(2-fluoroethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 91347662) has the molecular formula C13H18FN3O3S2 and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[2-[2-[(2-fluoroethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-[(2-fluoroethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID91347662
Molecular FormulaC13H18FN3O3S2
Molecular Weight347.44 g/mol
Exact Mass347.08
IUPAC Name2-[2-[2-[(2-fluoroethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCN2C(=O)CCC2CNCCF)n1
InChIInChI=1S/C13H18FN3O3S2/c14-3-4-15-7-9-1-2-11(18)17(9)5-6-21-13-16-10(8-22-13)12(19)20/h8-9,15H,1-7H2,(H,19,20)
InChIKeyIEEZXYFNTPTXDY-UHFFFAOYSA-N
XLogP1.48
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(5R)-2-oxo-5-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67409652
2-[2-[2-Oxo-5-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77286858
2-[2-[(2R)-2-[(2-fluoroethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 87389630
2-[3-(2-Fluoro-5-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxylic acid
CID 142802348
2-[(4,4,4-Trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379100
2-[1-(4,4,4-Trifluorobutanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380409
2-[[[3-(Trifluoromethyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381482
2-(4,4,4-Trifluorobutan-2-ylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 105945783
2-(4,4,4-Trifluorobutylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116697340
2-(5,5,5-Trifluoropentylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116697341
2-[[[5-Oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244820
2-[[[2-(2,2,2-Trifluoroethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120527036

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(2-fluoroethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[2-[(2-fluoroethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 91347662) is 2-[2-[2-[(2-fluoroethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[2-[(2-fluoroethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[2-[(2-fluoroethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(SCCN2C(=O)CCC2CNCCF)n1.
What is the InChIKey of 2-[2-[2-[(2-fluoroethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is IEEZXYFNTPTXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3S2/c14-3-4-15-7-9-1-2-11(18)17(9)5-6-21-13-16-10(8-22-13)12(19)20/h8-9,15H,1-7H2,(H,19,20).
What are the key properties of 2-[2-[2-[(2-fluoroethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[2-[(2-fluoroethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 347.44 g/mol, XLogP of 1.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(2-fluoroethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 91347662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).