[2-(N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoethyl] acetate

C27H31FN2O4S — CID 24896020

IUPAC[2-(N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoethyl] acetate
SMILESCCCCCCCCOc1ccc(N(C(=O)COC(C)=O)c2nc(-c3ccc(F)cc3)cs2)cc1
InChIInChI=1S/C27H31FN2O4S/c1-3-4-5-6-7-8-17-33-24-15-13-23(14-16-24)30(26(32)18-34-20(2)31)27-29-25(19-35-27)21-9-11-22(28)12-10-21/h9-16,19H,3-8,17-18H2,1-2H3
InChIKeyOTASFOFPHPJXLW-UHFFFAOYSA-N
MW498.62 g/mol
LogP6.92
Rot. Bonds13

About [2-(N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoethyl] acetate

[2-(N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoethyl] acetate (PubChem CID 24896020) has the molecular formula C27H31FN2O4S and a molecular weight of 498.62 g/mol. Its IUPAC name is [2-(N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-(N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoethyl] acetate
PubChem CID24896020
Molecular FormulaC27H31FN2O4S
Molecular Weight498.62 g/mol
Exact Mass498.20
IUPAC Name[2-(N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoethyl] acetate
SMILESCCCCCCCCOc1ccc(N(C(=O)COC(C)=O)c2nc(-c3ccc(F)cc3)cs2)cc1
InChIInChI=1S/C27H31FN2O4S/c1-3-4-5-6-7-8-17-33-24-15-13-23(14-16-24)30(26(32)18-34-20(2)31)27-29-25(19-35-27)21-9-11-22(28)12-10-21/h9-16,19H,3-8,17-18H2,1-2H3
InChIKeyOTASFOFPHPJXLW-UHFFFAOYSA-N
XLogP6.92
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 56.92
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 [2-(N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoethyl] acetate?
The IUPAC name of [2-(N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoethyl] acetate (CID 24896020) is [2-(N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoethyl] acetate.
What is the SMILES notation for [2-(N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoethyl] acetate?
The canonical SMILES for [2-(N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoethyl] acetate is CCCCCCCCOc1ccc(N(C(=O)COC(C)=O)c2nc(-c3ccc(F)cc3)cs2)cc1.
What is the InChIKey of [2-(N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoethyl] acetate?
The InChIKey is OTASFOFPHPJXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O4S/c1-3-4-5-6-7-8-17-33-24-15-13-23(14-16-24)30(26(32)18-34-20(2)31)27-29-25(19-35-27)21-9-11-22(28)12-10-21/h9-16,19H,3-8,17-18H2,1-2H3.
What are the key properties of [2-(N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoethyl] acetate?
[2-(N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoethyl] acetate has a molecular weight of 498.62 g/mol, XLogP of 6.92, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-octoxyanilino)-2-oxoethyl] acetate is sourced from PubChem (CID 24896020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).