2-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C23H25F3N2O5S2 — CID 57393340

IUPAC2-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(COCC(F)(F)F)c2)n1
InChIInChI=1S/C23H25F3N2O5S2/c24-23(25,26)14-33-12-16-3-1-2-15(10-16)11-18(29)6-4-17-5-7-20(30)28(17)8-9-34-22-27-19(13-35-22)21(31)32/h1-4,6,10,13,17-18,29H,5,7-9,11-12,14H2,(H,31,32)/b6-4+/t17-,18+/m0/s1
InChIKeyJMAXYFWZAXLUMC-UKZKYTFVSA-N
MW530.59 g/mol
LogP4.16
Rot. Bonds12

About 2-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 57393340) has the molecular formula C23H25F3N2O5S2 and a molecular weight of 530.59 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID57393340
Molecular FormulaC23H25F3N2O5S2
Molecular Weight530.59 g/mol
Exact Mass530.12
IUPAC Name2-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(COCC(F)(F)F)c2)n1
InChIInChI=1S/C23H25F3N2O5S2/c24-23(25,26)14-33-12-16-3-1-2-15(10-16)11-18(29)6-4-17-5-7-20(30)28(17)8-9-34-22-27-19(13-35-22)21(31)32/h1-4,6,10,13,17-18,29H,5,7-9,11-12,14H2,(H,31,32)/b6-4+/t17-,18+/m0/s1
InChIKeyJMAXYFWZAXLUMC-UKZKYTFVSA-N
XLogP4.16
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 57393340) is 2-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)Cc2cccc(COCC(F)(F)F)c2)n1.
What is the InChIKey of 2-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JMAXYFWZAXLUMC-UKZKYTFVSA-N. The full InChI is InChI=1S/C23H25F3N2O5S2/c24-23(25,26)14-33-12-16-3-1-2-15(10-16)11-18(29)6-4-17-5-7-20(30)28(17)8-9-34-22-27-19(13-35-22)21(31)32/h1-4,6,10,13,17-18,29H,5,7-9,11-12,14H2,(H,31,32)/b6-4+/t17-,18+/m0/s1.
What are the key properties of 2-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 530.59 g/mol, XLogP of 4.16, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(2,2,2-trifluoroethoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 57393340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).