2-[2-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C17H16ClF3N2O2S2 — CID 24811283

IUPAC2-[2-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCC2C(Cl)CCN2c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H16ClF3N2O2S2/c18-12-5-7-23(11-3-1-10(2-4-11)17(19,20)21)14(12)6-8-26-16-22-13(9-27-16)15(24)25/h1-4,9,12,14H,5-8H2,(H,24,25)
InChIKeyZUTLNIHTMGZQKL-UHFFFAOYSA-N
MW436.91 g/mol
LogP5.23
Rot. Bonds6

About 2-[2-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 24811283) has the molecular formula C17H16ClF3N2O2S2 and a molecular weight of 436.91 g/mol. Its IUPAC name is 2-[2-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID24811283
Molecular FormulaC17H16ClF3N2O2S2
Molecular Weight436.91 g/mol
Exact Mass436.03
IUPAC Name2-[2-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCC2C(Cl)CCN2c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C17H16ClF3N2O2S2/c18-12-5-7-23(11-3-1-10(2-4-11)17(19,20)21)14(12)6-8-26-16-22-13(9-27-16)15(24)25/h1-4,9,12,14H,5-8H2,(H,24,25)
InChIKeyZUTLNIHTMGZQKL-UHFFFAOYSA-N
XLogP5.23
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.91
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 24811283) is 2-[2-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(SCCC2C(Cl)CCN2c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-[2-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZUTLNIHTMGZQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2O2S2/c18-12-5-7-23(11-3-1-10(2-4-11)17(19,20)21)14(12)6-8-26-16-22-13(9-27-16)15(24)25/h1-4,9,12,14H,5-8H2,(H,24,25).
What are the key properties of 2-[2-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 436.91 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-chloro-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 24811283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).