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

C17H15F4N3O3S2 — CID 91434583

IUPAC2-[2-[2-oxo-5-[(2,3,4,5-tetrafluoroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCN2C(=O)CCC2CNc2cc(F)c(F)c(F)c2F)n1
InChIInChI=1S/C17H15F4N3O3S2/c18-9-5-10(14(20)15(21)13(9)19)22-6-8-1-2-12(25)24(8)3-4-28-17-23-11(7-29-17)16(26)27/h5,7-8,22H,1-4,6H2,(H,26,27)
InChIKeyYSJGXVJDPONLCX-UHFFFAOYSA-N
MW449.45 g/mol
LogP3.59
Rot. Bonds8

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

2-[2-[2-oxo-5-[(2,3,4,5-tetrafluoroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 91434583) has the molecular formula C17H15F4N3O3S2 and a molecular weight of 449.45 g/mol. Its IUPAC name is 2-[2-[2-oxo-5-[(2,3,4,5-tetrafluoroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-oxo-5-[(2,3,4,5-tetrafluoroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID91434583
Molecular FormulaC17H15F4N3O3S2
Molecular Weight449.45 g/mol
Exact Mass449.05
IUPAC Name2-[2-[2-oxo-5-[(2,3,4,5-tetrafluoroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCN2C(=O)CCC2CNc2cc(F)c(F)c(F)c2F)n1
InChIInChI=1S/C17H15F4N3O3S2/c18-9-5-10(14(20)15(21)13(9)19)22-6-8-1-2-12(25)24(8)3-4-28-17-23-11(7-29-17)16(26)27/h5,7-8,22H,1-4,6H2,(H,26,27)
InChIKeyYSJGXVJDPONLCX-UHFFFAOYSA-N
XLogP3.59
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[(3,5-difluoroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287605
2-[2-[(2R)-2-[(2-fluoro-5-methylanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67411200
2-[2-[2-[(2,6-difluoroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287523
2-[2-[2-[(2-methylanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287905
2-[2-[(5R)-2-oxo-5-[(3,4,5-trichloroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67412306
2-[2-[(2R)-2-[(3,4-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67413199
2-[2-[2-[(3-chloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287170
2-[2-[2-oxo-5-[(quinolin-5-ylamino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287934
2-[2-[2-[[(2-methylcyclohexyl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287760
2-[2-[(2R)-2-[(1H-indazol-6-ylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67411339
2-[2-[(2R)-2-[(1-cyclohexylethylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67412532
2-[2-[2-[[(1-methylbenzimidazol-2-yl)amino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 77287634

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-oxo-5-[(2,3,4,5-tetrafluoroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[2-oxo-5-[(2,3,4,5-tetrafluoroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 91434583) is 2-[2-[2-oxo-5-[(2,3,4,5-tetrafluoroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[2-oxo-5-[(2,3,4,5-tetrafluoroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[2-oxo-5-[(2,3,4,5-tetrafluoroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(SCCN2C(=O)CCC2CNc2cc(F)c(F)c(F)c2F)n1.
What is the InChIKey of 2-[2-[2-oxo-5-[(2,3,4,5-tetrafluoroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is YSJGXVJDPONLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N3O3S2/c18-9-5-10(14(20)15(21)13(9)19)22-6-8-1-2-12(25)24(8)3-4-28-17-23-11(7-29-17)16(26)27/h5,7-8,22H,1-4,6H2,(H,26,27).
What are the key properties of 2-[2-[2-oxo-5-[(2,3,4,5-tetrafluoroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[2-oxo-5-[(2,3,4,5-tetrafluoroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 449.45 g/mol, XLogP of 3.59, 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-[(2,3,4,5-tetrafluoroanilino)methyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 91434583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).