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

C22H28N2O4S2 — CID 68903654

IUPAC2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCCC(O)c1ccc(N2C(=O)CCC2CCSc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C22H28N2O4S2/c1-2-3-4-5-19(25)15-6-8-16(9-7-15)24-17(10-11-20(24)26)12-13-29-22-23-18(14-30-22)21(27)28/h6-9,14,17,19,25H,2-5,10-13H2,1H3,(H,27,28)
InChIKeyRMUFEDJJZCPXAB-UHFFFAOYSA-N
MW448.61 g/mol
LogP5.13
Rot. Bonds11

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

2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 68903654) has the molecular formula C22H28N2O4S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID68903654
Molecular FormulaC22H28N2O4S2
Molecular Weight448.61 g/mol
Exact Mass448.15
IUPAC Name2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCCCC(O)c1ccc(N2C(=O)CCC2CCSc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C22H28N2O4S2/c1-2-3-4-5-19(25)15-6-8-16(9-7-15)24-17(10-11-20(24)26)12-13-29-22-23-18(14-30-22)21(27)28/h6-9,14,17,19,25H,2-5,10-13H2,1H3,(H,27,28)
InChIKeyRMUFEDJJZCPXAB-UHFFFAOYSA-N
XLogP5.13
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 68903654) is 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CCCCCC(O)c1ccc(N2C(=O)CCC2CCSc2nc(C(=O)O)cs2)cc1.
What is the InChIKey of 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is RMUFEDJJZCPXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S2/c1-2-3-4-5-19(25)15-6-8-16(9-7-15)24-17(10-11-20(24)26)12-13-29-22-23-18(14-30-22)21(27)28/h6-9,14,17,19,25H,2-5,10-13H2,1H3,(H,27,28).
What are the key properties of 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 448.61 g/mol, XLogP of 5.13, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 68903654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).