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

C21H25FN2O3S2 — CID 25066143

IUPAC2-[[(2R)-1-[4-[(1R)-1-fluorohexyl]phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCC[C@@H](F)c1ccc(N2C(=O)CC[C@@H]2CSc2nc(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)/t16-,17-/m1/s1
InChIKeyNEMDUNHXRLBRLQ-IAGOWNOFSA-N
MW436.57 g/mol
LogP5.72
Rot. Bonds10

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

2-[[(2R)-1-[4-[(1R)-1-fluorohexyl]phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 25066143) has the molecular formula C21H25FN2O3S2 and a molecular weight of 436.57 g/mol. Its IUPAC name is 2-[[(2R)-1-[4-[(1R)-1-fluorohexyl]phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2R)-1-[4-[(1R)-1-fluorohexyl]phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID25066143
Molecular FormulaC21H25FN2O3S2
Molecular Weight436.57 g/mol
Exact Mass436.13
IUPAC Name2-[[(2R)-1-[4-[(1R)-1-fluorohexyl]phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCC[C@@H](F)c1ccc(N2C(=O)CC[C@@H]2CSc2nc(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)/t16-,17-/m1/s1
InChIKeyNEMDUNHXRLBRLQ-IAGOWNOFSA-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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Related Compounds

2-[4-(5-Methyl-2-oxo-4a,9b-dihydropyrido[3,2-b]indol-1-yl)phenyl]thiazole-4-carboxylic acid
CID 5274547
2-(1-methyl-2,3-dihydro-1H-indol-5-yl)-1,3-thiazole-4-carboxylic acid
CID 62097193
2-[2-[6-Oxo-1-[4-(trifluoromethyl)phenyl]piperidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 24767911
2-[2-[3-Chloro-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 24811283
2-[2-[(2R)-1-[4-[(1S)-1-fluorohexyl]phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 25065512
2-[2-[(2R)-1-[4-[(1R)-1-fluorohexyl]phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 25065513
2-[[(2R)-1-[4-[(1S)-1-fluorohexyl]phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 25066145
(5R)-1-[4-(1-fluorohexyl)phenyl]-5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]pyrrolidin-2-one
CID 57841140
2-[2-[(2R)-1-[4-(1-fluorohexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 57841153
ethyl 2-[2-[(2R)-1-[4-(1-fluorohexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
CID 57841168
2-[[(2R)-1-[4-(1-fluorohexyl)phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 57841171
2-[2-[(2R)-2-[[(3-fluorophenyl)methylamino]methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 67410533

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-[4-[(1R)-1-fluorohexyl]phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(2R)-1-[4-[(1R)-1-fluorohexyl]phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 25066143) is 2-[[(2R)-1-[4-[(1R)-1-fluorohexyl]phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(2R)-1-[4-[(1R)-1-fluorohexyl]phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(2R)-1-[4-[(1R)-1-fluorohexyl]phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid is CCCCC[C@@H](F)c1ccc(N2C(=O)CC[C@@H]2CSc2nc(C(=O)O)cs2)cc1.
What is the InChIKey of 2-[[(2R)-1-[4-[(1R)-1-fluorohexyl]phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is NEMDUNHXRLBRLQ-IAGOWNOFSA-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)/t16-,17-/m1/s1.
What are the key properties of 2-[[(2R)-1-[4-[(1R)-1-fluorohexyl]phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[[(2R)-1-[4-[(1R)-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-[[(2R)-1-[4-[(1R)-1-fluorohexyl]phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 25066143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).