[4-(2-decyl-1,3-thiazol-5-yl)-2-fluorophenyl] heptanoate

C26H38FNO2S — CID 23354754

IUPAC[4-(2-decyl-1,3-thiazol-5-yl)-2-fluorophenyl] heptanoate
SMILESCCCCCCCCCCc1ncc(-c2ccc(OC(=O)CCCCCC)c(F)c2)s1
InChIInChI=1S/C26H38FNO2S/c1-3-5-7-9-10-11-12-13-15-25-28-20-24(31-25)21-17-18-23(22(27)19-21)30-26(29)16-14-8-6-4-2/h17-20H,3-16H2,1-2H3
InChIKeyMEDJESWZAKORPK-UHFFFAOYSA-N
MW447.66 g/mol
LogP8.51
Rot. Bonds16

About [4-(2-decyl-1,3-thiazol-5-yl)-2-fluorophenyl] heptanoate

[4-(2-decyl-1,3-thiazol-5-yl)-2-fluorophenyl] heptanoate (PubChem CID 23354754) has the molecular formula C26H38FNO2S and a molecular weight of 447.66 g/mol. Its IUPAC name is [4-(2-decyl-1,3-thiazol-5-yl)-2-fluorophenyl] heptanoate.

Molecular Properties

Compound Name[4-(2-decyl-1,3-thiazol-5-yl)-2-fluorophenyl] heptanoate
PubChem CID23354754
Molecular FormulaC26H38FNO2S
Molecular Weight447.66 g/mol
Exact Mass447.26
IUPAC Name[4-(2-decyl-1,3-thiazol-5-yl)-2-fluorophenyl] heptanoate
SMILESCCCCCCCCCCc1ncc(-c2ccc(OC(=O)CCCCCC)c(F)c2)s1
InChIInChI=1S/C26H38FNO2S/c1-3-5-7-9-10-11-12-13-15-25-28-20-24(31-25)21-17-18-23(22(27)19-21)30-26(29)16-14-8-6-4-2/h17-20H,3-16H2,1-2H3
InChIKeyMEDJESWZAKORPK-UHFFFAOYSA-N
XLogP8.51
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.66
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-decyl-1,3-thiazol-5-yl)-2-fluorophenyl] heptanoate?
The IUPAC name of [4-(2-decyl-1,3-thiazol-5-yl)-2-fluorophenyl] heptanoate (CID 23354754) is [4-(2-decyl-1,3-thiazol-5-yl)-2-fluorophenyl] heptanoate.
What is the SMILES notation for [4-(2-decyl-1,3-thiazol-5-yl)-2-fluorophenyl] heptanoate?
The canonical SMILES for [4-(2-decyl-1,3-thiazol-5-yl)-2-fluorophenyl] heptanoate is CCCCCCCCCCc1ncc(-c2ccc(OC(=O)CCCCCC)c(F)c2)s1.
What is the InChIKey of [4-(2-decyl-1,3-thiazol-5-yl)-2-fluorophenyl] heptanoate?
The InChIKey is MEDJESWZAKORPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FNO2S/c1-3-5-7-9-10-11-12-13-15-25-28-20-24(31-25)21-17-18-23(22(27)19-21)30-26(29)16-14-8-6-4-2/h17-20H,3-16H2,1-2H3.
What are the key properties of [4-(2-decyl-1,3-thiazol-5-yl)-2-fluorophenyl] heptanoate?
[4-(2-decyl-1,3-thiazol-5-yl)-2-fluorophenyl] heptanoate has a molecular weight of 447.66 g/mol, XLogP of 8.51, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-decyl-1,3-thiazol-5-yl)-2-fluorophenyl] heptanoate is sourced from PubChem (CID 23354754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).