(4-ethoxy-4-oxobutyl)-[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)azanium

C21H32FN2O4S+ — CID 7405956

IUPAC(4-ethoxy-4-oxobutyl)-[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)azanium
SMILESCCOC(=O)CCC[NH+](CCCOC)CC(=O)N1CCS[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H31FN2O4S/c1-3-28-20(26)6-4-11-23(12-5-14-27-2)16-19(25)24-13-15-29-21(24)17-7-9-18(22)10-8-17/h7-10,21H,3-6,11-16H2,1-2H3/p+1/t21-/m1/s1
InChIKeyDOENRHYOCOJDFH-OAQYLSRUSA-O
MW427.56 g/mol
LogP1.66
Rot. Bonds12

About (4-ethoxy-4-oxobutyl)-[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)azanium

(4-ethoxy-4-oxobutyl)-[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)azanium (PubChem CID 7405956) has the molecular formula C21H32FN2O4S+ and a molecular weight of 427.56 g/mol. Its IUPAC name is (4-ethoxy-4-oxobutyl)-[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)azanium.

Molecular Properties

Compound Name(4-ethoxy-4-oxobutyl)-[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)azanium
PubChem CID7405956
Molecular FormulaC21H32FN2O4S+
Molecular Weight427.56 g/mol
Exact Mass427.21
IUPAC Name(4-ethoxy-4-oxobutyl)-[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)azanium
SMILESCCOC(=O)CCC[NH+](CCCOC)CC(=O)N1CCS[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H31FN2O4S/c1-3-28-20(26)6-4-11-23(12-5-14-27-2)16-19(25)24-13-15-29-21(24)17-7-9-18(22)10-8-17/h7-10,21H,3-6,11-16H2,1-2H3/p+1/t21-/m1/s1
InChIKeyDOENRHYOCOJDFH-OAQYLSRUSA-O
XLogP1.66
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 51.66
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 (4-ethoxy-4-oxobutyl)-[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)azanium?
The IUPAC name of (4-ethoxy-4-oxobutyl)-[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)azanium (CID 7405956) is (4-ethoxy-4-oxobutyl)-[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)azanium.
What is the SMILES notation for (4-ethoxy-4-oxobutyl)-[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)azanium?
The canonical SMILES for (4-ethoxy-4-oxobutyl)-[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)azanium is CCOC(=O)CCC[NH+](CCCOC)CC(=O)N1CCS[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (4-ethoxy-4-oxobutyl)-[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)azanium?
The InChIKey is DOENRHYOCOJDFH-OAQYLSRUSA-O. The full InChI is InChI=1S/C21H31FN2O4S/c1-3-28-20(26)6-4-11-23(12-5-14-27-2)16-19(25)24-13-15-29-21(24)17-7-9-18(22)10-8-17/h7-10,21H,3-6,11-16H2,1-2H3/p+1/t21-/m1/s1.
What are the key properties of (4-ethoxy-4-oxobutyl)-[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)azanium?
(4-ethoxy-4-oxobutyl)-[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)azanium has a molecular weight of 427.56 g/mol, XLogP of 1.66, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-4-oxobutyl)-[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)azanium is sourced from PubChem (CID 7405956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).