2-[2-[bis(4-methoxyphenyl)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid

C26H22FNO4S — CID 11648347

IUPAC2-[2-[bis(4-methoxyphenyl)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(C(c2ccc(OC)cc2)c2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1
InChIInChI=1S/C26H22FNO4S/c1-31-20-11-5-16(6-12-20)24(17-7-13-21(32-2)14-8-17)26-28-25(22(33-26)15-23(29)30)18-3-9-19(27)10-4-18/h3-14,24H,15H2,1-2H3,(H,29,30)
InChIKeyZOTGQGLOXKIJDG-UHFFFAOYSA-N
MW463.53 g/mol
LogP5.77
Rot. Bonds8

About 2-[2-[bis(4-methoxyphenyl)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid

2-[2-[bis(4-methoxyphenyl)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 11648347) has the molecular formula C26H22FNO4S and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-[2-[bis(4-methoxyphenyl)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(4-methoxyphenyl)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID11648347
Molecular FormulaC26H22FNO4S
Molecular Weight463.53 g/mol
Exact Mass463.13
IUPAC Name2-[2-[bis(4-methoxyphenyl)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
SMILESCOc1ccc(C(c2ccc(OC)cc2)c2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1
InChIInChI=1S/C26H22FNO4S/c1-31-20-11-5-16(6-12-20)24(17-7-13-21(32-2)14-8-17)26-28-25(22(33-26)15-23(29)30)18-3-9-19(27)10-4-18/h3-14,24H,15H2,1-2H3,(H,29,30)
InChIKeyZOTGQGLOXKIJDG-UHFFFAOYSA-N
XLogP5.77
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(4-methoxyphenyl)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[bis(4-methoxyphenyl)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid (CID 11648347) is 2-[2-[bis(4-methoxyphenyl)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[bis(4-methoxyphenyl)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[bis(4-methoxyphenyl)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid is COc1ccc(C(c2ccc(OC)cc2)c2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1.
What is the InChIKey of 2-[2-[bis(4-methoxyphenyl)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is ZOTGQGLOXKIJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO4S/c1-31-20-11-5-16(6-12-20)24(17-7-13-21(32-2)14-8-17)26-28-25(22(33-26)15-23(29)30)18-3-9-19(27)10-4-18/h3-14,24H,15H2,1-2H3,(H,29,30).
What are the key properties of 2-[2-[bis(4-methoxyphenyl)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid?
2-[2-[bis(4-methoxyphenyl)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 463.53 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(4-methoxyphenyl)methyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 11648347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).