2-[2-[2-oxo-5-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C13H16F3N3O3S2 — CID 77286858

IUPAC2-[2-[2-oxo-5-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCN2C(=O)CCC2CNCC(F)(F)F)n1
InChIInChI=1S/C13H16F3N3O3S2/c14-13(15,16)7-17-5-8-1-2-10(20)19(8)3-4-23-12-18-9(6-24-12)11(21)22/h6,8,17H,1-5,7H2,(H,21,22)
InChIKeyJPBXMPMFRHFVCX-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.08
Rot. Bonds8

About 2-[2-[2-oxo-5-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[2-oxo-5-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 77286858) has the molecular formula C13H16F3N3O3S2 and a molecular weight of 383.42 g/mol. Its IUPAC name is 2-[2-[2-oxo-5-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-oxo-5-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID77286858
Molecular FormulaC13H16F3N3O3S2
Molecular Weight383.42 g/mol
Exact Mass383.06
IUPAC Name2-[2-[2-oxo-5-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCN2C(=O)CCC2CNCC(F)(F)F)n1
InChIInChI=1S/C13H16F3N3O3S2/c14-13(15,16)7-17-5-8-1-2-10(20)19(8)3-4-23-12-18-9(6-24-12)11(21)22/h6,8,17H,1-5,7H2,(H,21,22)
InChIKeyJPBXMPMFRHFVCX-UHFFFAOYSA-N
XLogP2.08
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-oxo-5-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[2-oxo-5-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 77286858) is 2-[2-[2-oxo-5-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[2-oxo-5-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[2-oxo-5-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(SCCN2C(=O)CCC2CNCC(F)(F)F)n1.
What is the InChIKey of 2-[2-[2-oxo-5-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JPBXMPMFRHFVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3S2/c14-13(15,16)7-17-5-8-1-2-10(20)19(8)3-4-23-12-18-9(6-24-12)11(21)22/h6,8,17H,1-5,7H2,(H,21,22).
What are the key properties of 2-[2-[2-oxo-5-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[2-oxo-5-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 383.42 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-oxo-5-[(2,2,2-trifluoroethylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 77286858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).