2-[[1-[4-(1-fluorohexyl)phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid

C21H25FN2O3S2 — CID 68903781

IUPAC2-[[1-[4-(1-fluorohexyl)phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCCC(F)c1ccc(N2C(=O)CCC2CSc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C21H25FN2O3S2/c1-2-3-4-5-17(22)14-6-8-15(9-7-14)24-16(10-11-19(24)25)12-28-21-23-18(13-29-21)20(26)27/h6-9,13,16-17H,2-5,10-12H2,1H3,(H,26,27)
InChIKeyNEMDUNHXRLBRLQ-UHFFFAOYSA-N
MW436.57 g/mol
LogP5.72
Rot. Bonds10

About 2-[[1-[4-(1-fluorohexyl)phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[[1-[4-(1-fluorohexyl)phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 68903781) has the molecular formula C21H25FN2O3S2 and a molecular weight of 436.57 g/mol. Its IUPAC name is 2-[[1-[4-(1-fluorohexyl)phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[4-(1-fluorohexyl)phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID68903781
Molecular FormulaC21H25FN2O3S2
Molecular Weight436.57 g/mol
Exact Mass436.13
IUPAC Name2-[[1-[4-(1-fluorohexyl)phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCCC(F)c1ccc(N2C(=O)CCC2CSc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C21H25FN2O3S2/c1-2-3-4-5-17(22)14-6-8-15(9-7-14)24-16(10-11-19(24)25)12-28-21-23-18(13-29-21)20(26)27/h6-9,13,16-17H,2-5,10-12H2,1H3,(H,26,27)
InChIKeyNEMDUNHXRLBRLQ-UHFFFAOYSA-N
XLogP5.72
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.57
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(1-fluorohexyl)phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[1-[4-(1-fluorohexyl)phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 68903781) is 2-[[1-[4-(1-fluorohexyl)phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[1-[4-(1-fluorohexyl)phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[1-[4-(1-fluorohexyl)phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid is CCCCCC(F)c1ccc(N2C(=O)CCC2CSc2nc(C(=O)O)cs2)cc1.
What is the InChIKey of 2-[[1-[4-(1-fluorohexyl)phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is NEMDUNHXRLBRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3S2/c1-2-3-4-5-17(22)14-6-8-15(9-7-14)24-16(10-11-19(24)25)12-28-21-23-18(13-29-21)20(26)27/h6-9,13,16-17H,2-5,10-12H2,1H3,(H,26,27).
What are the key properties of 2-[[1-[4-(1-fluorohexyl)phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[[1-[4-(1-fluorohexyl)phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 436.57 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(1-fluorohexyl)phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 68903781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).