propan-2-yl 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate

C25H34N2O4S2 — CID 75240605

IUPACpropan-2-yl 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCC(O)c1ccc(N2C(=O)CCC2CCSc2nc(C(=O)OC(C)C)cs2)cc1
InChIInChI=1S/C25H34N2O4S2/c1-4-5-6-7-22(28)18-8-10-19(11-9-18)27-20(12-13-23(27)29)14-15-32-25-26-21(16-33-25)24(30)31-17(2)3/h8-11,16-17,20,22,28H,4-7,12-15H2,1-3H3
InChIKeyJUEHXUMTVALYNC-UHFFFAOYSA-N
MW490.69 g/mol
LogP6.00
Rot. Bonds12

About propan-2-yl 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate

propan-2-yl 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate (PubChem CID 75240605) has the molecular formula C25H34N2O4S2 and a molecular weight of 490.69 g/mol. Its IUPAC name is propan-2-yl 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
PubChem CID75240605
Molecular FormulaC25H34N2O4S2
Molecular Weight490.69 g/mol
Exact Mass490.20
IUPAC Namepropan-2-yl 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCC(O)c1ccc(N2C(=O)CCC2CCSc2nc(C(=O)OC(C)C)cs2)cc1
InChIInChI=1S/C25H34N2O4S2/c1-4-5-6-7-22(28)18-8-10-19(11-9-18)27-20(12-13-23(27)29)14-15-32-25-26-21(16-33-25)24(30)31-17(2)3/h8-11,16-17,20,22,28H,4-7,12-15H2,1-3H3
InChIKeyJUEHXUMTVALYNC-UHFFFAOYSA-N
XLogP6.00
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 56835070
2-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 57395059
CID 57393340
CID 57393340
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-[(1R)-1-fluorohexyl]phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 25066143
2-[[(2R)-1-[4-[(1S)-1-fluorohexyl]phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 25066145
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-[[1-[4-(1-Fluorohexyl)phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 68903781
2-[[1-[4-[(1R)-1-fluorohexyl]phenyl]-5-oxopyrrolidin-2-yl]methylsulfanyl]-1,3-thiazole-4-carboxylic acid
CID 68903782

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of propan-2-yl 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate (CID 75240605) is propan-2-yl 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for propan-2-yl 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for propan-2-yl 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate is CCCCCC(O)c1ccc(N2C(=O)CCC2CCSc2nc(C(=O)OC(C)C)cs2)cc1.
What is the InChIKey of propan-2-yl 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
The InChIKey is JUEHXUMTVALYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4S2/c1-4-5-6-7-22(28)18-8-10-19(11-9-18)27-20(12-13-23(27)29)14-15-32-25-26-21(16-33-25)24(30)31-17(2)3/h8-11,16-17,20,22,28H,4-7,12-15H2,1-3H3.
What are the key properties of propan-2-yl 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate?
propan-2-yl 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate has a molecular weight of 490.69 g/mol, XLogP of 6.00, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 75240605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).