ethyl 2-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

C24H26FNO3S2 — CID 59759324

IUPACethyl 2-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1nc(CCOCc2ccc(-c3ccc(F)cc3)cc2)cs1
InChIInChI=1S/C24H26FNO3S2/c1-4-29-22(27)24(2,3)31-23-26-21(16-30-23)13-14-28-15-17-5-7-18(8-6-17)19-9-11-20(25)12-10-19/h5-12,16H,4,13-15H2,1-3H3
InChIKeyVMRPPPLBHXEZKT-UHFFFAOYSA-N
MW459.61 g/mol
LogP6.14
Rot. Bonds10

About ethyl 2-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate

ethyl 2-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (PubChem CID 59759324) has the molecular formula C24H26FNO3S2 and a molecular weight of 459.61 g/mol. Its IUPAC name is ethyl 2-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
PubChem CID59759324
Molecular FormulaC24H26FNO3S2
Molecular Weight459.61 g/mol
Exact Mass459.13
IUPAC Nameethyl 2-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Sc1nc(CCOCc2ccc(-c3ccc(F)cc3)cc2)cs1
InChIInChI=1S/C24H26FNO3S2/c1-4-29-22(27)24(2,3)31-23-26-21(16-30-23)13-14-28-15-17-5-7-18(8-6-17)19-9-11-20(25)12-10-19/h5-12,16H,4,13-15H2,1-3H3
InChIKeyVMRPPPLBHXEZKT-UHFFFAOYSA-N
XLogP6.14
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 56.14
H-Bond Donors ≤ 50
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 ethyl 2-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate (CID 59759324) is ethyl 2-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is CCOC(=O)C(C)(C)Sc1nc(CCOCc2ccc(-c3ccc(F)cc3)cc2)cs1.
What is the InChIKey of ethyl 2-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
The InChIKey is VMRPPPLBHXEZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO3S2/c1-4-29-22(27)24(2,3)31-23-26-21(16-30-23)13-14-28-15-17-5-7-18(8-6-17)19-9-11-20(25)12-10-19/h5-12,16H,4,13-15H2,1-3H3.
What are the key properties of ethyl 2-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate?
ethyl 2-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 459.61 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 59759324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).