5-(4-fluorophenyl)-2-[2-[2-(2,4,4-trimethyl-3-oxopentan-2-yl)sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoic acid

C26H28FNO4S2 — CID 67398829

IUPAC5-(4-fluorophenyl)-2-[2-[2-(2,4,4-trimethyl-3-oxopentan-2-yl)sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoic acid
SMILESCC(C)(C)C(=O)C(C)(C)Sc1nc(CCOc2ccc(-c3ccc(F)cc3)cc2C(=O)O)cs1
InChIInChI=1S/C26H28FNO4S2/c1-25(2,3)23(31)26(4,5)34-24-28-19(15-33-24)12-13-32-21-11-8-17(14-20(21)22(29)30)16-6-9-18(27)10-7-16/h6-11,14-15H,12-13H2,1-5H3,(H,29,30)
InChIKeyNIIACPPITPUMNG-UHFFFAOYSA-N
MW501.65 g/mol
LogP6.75
Rot. Bonds9

About 5-(4-fluorophenyl)-2-[2-[2-(2,4,4-trimethyl-3-oxopentan-2-yl)sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoic acid

5-(4-fluorophenyl)-2-[2-[2-(2,4,4-trimethyl-3-oxopentan-2-yl)sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoic acid (PubChem CID 67398829) has the molecular formula C26H28FNO4S2 and a molecular weight of 501.65 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-[2-[2-(2,4,4-trimethyl-3-oxopentan-2-yl)sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-[2-[2-(2,4,4-trimethyl-3-oxopentan-2-yl)sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoic acid
PubChem CID67398829
Molecular FormulaC26H28FNO4S2
Molecular Weight501.65 g/mol
Exact Mass501.14
IUPAC Name5-(4-fluorophenyl)-2-[2-[2-(2,4,4-trimethyl-3-oxopentan-2-yl)sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoic acid
SMILESCC(C)(C)C(=O)C(C)(C)Sc1nc(CCOc2ccc(-c3ccc(F)cc3)cc2C(=O)O)cs1
InChIInChI=1S/C26H28FNO4S2/c1-25(2,3)23(31)26(4,5)34-24-28-19(15-33-24)12-13-32-21-11-8-17(14-20(21)22(29)30)16-6-9-18(27)10-7-16/h6-11,14-15H,12-13H2,1-5H3,(H,29,30)
InChIKeyNIIACPPITPUMNG-UHFFFAOYSA-N
XLogP6.75
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-[2-[2-(2,4,4-trimethyl-3-oxopentan-2-yl)sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoic acid?
The IUPAC name of 5-(4-fluorophenyl)-2-[2-[2-(2,4,4-trimethyl-3-oxopentan-2-yl)sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoic acid (CID 67398829) is 5-(4-fluorophenyl)-2-[2-[2-(2,4,4-trimethyl-3-oxopentan-2-yl)sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoic acid.
What is the SMILES notation for 5-(4-fluorophenyl)-2-[2-[2-(2,4,4-trimethyl-3-oxopentan-2-yl)sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoic acid?
The canonical SMILES for 5-(4-fluorophenyl)-2-[2-[2-(2,4,4-trimethyl-3-oxopentan-2-yl)sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoic acid is CC(C)(C)C(=O)C(C)(C)Sc1nc(CCOc2ccc(-c3ccc(F)cc3)cc2C(=O)O)cs1.
What is the InChIKey of 5-(4-fluorophenyl)-2-[2-[2-(2,4,4-trimethyl-3-oxopentan-2-yl)sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoic acid?
The InChIKey is NIIACPPITPUMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO4S2/c1-25(2,3)23(31)26(4,5)34-24-28-19(15-33-24)12-13-32-21-11-8-17(14-20(21)22(29)30)16-6-9-18(27)10-7-16/h6-11,14-15H,12-13H2,1-5H3,(H,29,30).
What are the key properties of 5-(4-fluorophenyl)-2-[2-[2-(2,4,4-trimethyl-3-oxopentan-2-yl)sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoic acid?
5-(4-fluorophenyl)-2-[2-[2-(2,4,4-trimethyl-3-oxopentan-2-yl)sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoic acid has a molecular weight of 501.65 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-[2-[2-(2,4,4-trimethyl-3-oxopentan-2-yl)sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoic acid is sourced from PubChem (CID 67398829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).